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| CAS No.: | 108068-98-0 |
|---|---|
| Name: | KT5720 |
| Molecular Structure: | |
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| Formula: | C32H31N3O5 |
| Molecular Weight: | 537.61 |
| Synonyms: | 9,12-Epoxy-1H-diindolo(1,2,3-fg:3',2',1'-kl)pyrrolo(3,4-i)(1,6)benzodiazocine-10-carboxylic acid, 2,3,9,10,11,12-hexahydro-10-hydroxy-9-methyl-1-oxo-, hexyl ester, (9R,10R,12S)-rel-;AntibioticKT 5720; |
| EINECS: | 810-587-2 |
| Density: | 1.49 g/cm3 |
| Boiling Point: | 715 °C at 760 mmHg |
| Flash Point: | 386.2 °C |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/38 |
| Safety: | 26-36 |
| PSA: | 94.72000 |
| LogP: | 5.93440 |
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- Total:18 Page 1 of 1 1
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Specification
The CAS registry number of 9,12-Epoxy-1H-diindolo[1,2,3-fg:3',2',1'-kl]pyrrolo[3,4-i][1,6]benzodiazocine-10-carboxylicacid, 2,3,9,10,11,12-hexahydro-10-hydroxy-9-methyl-1-oxo-, hexyl ester,(9R,10S,12S)- is 108068-98-0. The systematic name is hexyl (5R,6S,8S)-6-hydroxy-5-methyl-13-oxo-5,6,7,8,14,15-hexahydro-13H-5,8-epoxy-4b,8a,14-triazadibenzo[b,h]cycloocta[1,2,3,4-jkl]cyclopenta[e]-as-indacene-6-carboxylate. In addition, the molecular formula is C32H31N3O5 and the molecular weight is 537.61. What's more, it belongs to the classes of Anti-Bacterial Agents; Anti-Infective Agents; Enzyme Inhibitors.
Physical properties about 9,12-Epoxy-1H-diindolo[1,2,3-fg:3',2',1'-kl]pyrrolo[3,4-i][1,6]benzodiazocine-10-carboxylicacid, 2,3,9,10,11,12-hexahydro-10-hydroxy-9-methyl-1-oxo-, hexyl ester,(9R,10S,12S)- are: (1)ACD/LogP: 6.88; (2)# of Rule of 5 Violations: 2; (3)#H bond acceptors: 8; (4)#H bond donors: 2; (5)#Freely Rotating Bonds: 8; (6)Polar Surface Area: 74.93 Å2; (7)Index of Refraction: 1.752; (8)Molar Refractivity: 146.62 cm3; (9)Molar Volume: 358.8 cm3; (10)Polarizability: 58.12 ×10-24cm3; (11)Surface Tension: 62.6 dyne/cm; (12)Density: 1.49 g/cm3; (13)Flash Point: 386.2 °C; (14)Enthalpy of Vaporization: 109.71 kJ/mol; (15)Boiling Point: 715 °C at 760 mmHg; (16)Vapour Pressure: 1.88E-21 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes and skin. When you are using it, wear suitable protective clothing. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C5NCc4c2c3n(c1ccccc12)[C@@]8(O[C@H](n6c3c(c45)c7ccccc67)C[C@@]8(O)C(=O)OCCCCCC)C
(2)InChI: InChI=1/C32H31N3O5/c1-3-4-5-10-15-39-30(37)32(38)16-23-34-21-13-8-6-11-18(21)25-26-20(17-33-29(26)36)24-19-12-7-9-14-22(19)35(28(24)27(25)34)31(32,2)40-23/h6-9,11-14,23,38H,3-5,10,15-17H2,1-2H3,(H,33,36)/t23-,31+,32+/m0/s1
(3)InChIKey: ZHEHVZXPFVXKEY-RUAOOFDTBS