Basic information
- Name:
8,11α-Methano-11aH-cyclohepta[a]naphthalene-4,9-dimethanol,tetradecahydro-3,9-dihydroxy-4,11b-dimethyl-, (3R,4R,4aR,6aS,8R,9R,11aS,11bS)-
- Superlist Name:
- Aphidicolin
- CAS No.:
38966-21-1
- Molecular Structure:
![Molecular Structure of 38966-21-1 (8,11α-Methano-11aH-cyclohepta[a]naphthalene-4,9-dimethanol,tetradecahydro-3,9-dihydroxy-4,11b-dimethyl-, (3R,4R,4aR,6aS,8R,9R,11aS,11bS)-)](http://www.lookchem.com/300w/2010/079/38966-21-1.jpg)
- Formula:
- C20H34O4
- Molecular Weight:
- 338.24
- Synonyms:
- 9,15-Cyclo-C,18-dinor-14,15-secoandrostane-4,17-dimethanol,3,17-dihydroxy-4-methyl-, (3a,4a,5a,17a)-;(+)-Aphidicolin;ICI 69653;NSC 234714;
- Density:
- 1.226 g/cm3
- Melting Point:
- 218-220 °C
- Boiling Point:
- 507.8 °C at 760 mmHg
- Flash Point:
- 230.4 °C
- Safety Description:
- 22-24 Details
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Specification
The 8,11α-Methano-11aH-cyclohepta[a]naphthalene-4,9-dimethanol,tetradecahydro-3,9-dihydroxy-4,11b-dimethyl-, (3R,4R,4aR,6aS,8R,9R,11aS,11bS)-, with CAS registry number 38966-21-1, belongs to the following product category: Di-Terpenoids. It has the systematic name of (3R,4R,4aR,6aS,8R,9R,11aS,11bS)-4,9-bis(hydroxymethyl)-4,11b-dimethyltetradecahydro-8,11a-methanocyclohepta[a]naphthalene-3,9-diol. This chemical should be stored at the temperature of 2-8°C. When use this chemical, do not breathe dust and avoid contact with skin.
Physical properties of 8,11α-Methano-11aH-cyclohepta[a]naphthalene-4,9-dimethanol,tetradecahydro-3,9-dihydroxy-4,11b-dimethyl-, (3R,4R,4aR,6aS,8R,9R,11aS,11bS)-: (1)ACD/LogP: 1.69; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.69; (4)ACD/LogD (pH 7.4): 1.69; (5)ACD/BCF (pH 5.5): 11.36; (6)ACD/BCF (pH 7.4): 11.36; (7)ACD/KOC (pH 5.5): 198.16; (8)ACD/KOC (pH 7.4): 198.16; (9)#H bond acceptors: 4; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 36.92 Å2; (13)Index of Refraction: 1.585; (14)Molar Refractivity: 92.56 cm3; (15)Molar Volume: 275.9 cm3; (16)Polarizability: 36.69×10-24cm3; (17)Surface Tension: 56.9 dyne/cm; (18)Density: 1.22 g/cm3; (19)Flash Point: 230.4 °C; (20)Enthalpy of Vaporization: 89.58 kJ/mol; (21)Boiling Point: 507.8 °C at 760 mmHg; (22)Vapour Pressure: 1.94E-12 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: OCC4(O)C3CC2C(C1(C(C(C)(CO)C(O)CC1)CC2)C)(C3)CC4
(2)InChI: InChI=1/C20H34O4/c1-17(11-21)15-4-3-13-9-14-10-19(13,7-8-20(14,24)12-22)18(15,2)6-5-16(17)23/h13-16,21-24H,3-12H2,1-2H3
(3)InChIKey: NOFOAYPPHIUXJR-UHFFFAOYAT
(4)Std. InChI: InChI=1S/C20H34O4/c1-17(11-21)15-4-3-13-9-14-10-19(13,7-8-20(14,24)12-22)18(15,2)6-5-16(17)23/h13-16,21-24H,3-12H2,1-2H3
(5)Std. InChIKey: NOFOAYPPHIUXJR-UHFFFAOYSA-N
