(8R,9R,10R,13S,14S)-17-(1,4-dioxan-2-yl)-7,16-diethyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol

C27H42O3 — CID 67226372

IUPAC(8R,9R,10R,13S,14S)-17-(1,4-dioxan-2-yl)-7,16-diethyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCCC1=C(C2COCCO2)[C@@]2(C)CC[C@@H]3[C@@H](C(CC)C=C4CC(O)CC[C@@]43C)[C@@H]2C1
InChIInChI=1S/C27H42O3/c1-5-17-13-19-15-20(28)7-9-26(19,3)21-8-10-27(4)22(24(17)21)14-18(6-2)25(27)23-16-29-11-12-30-23/h13,17,20-24,28H,5-12,14-16H2,1-4H3/t17?,20?,21-,22+,23?,24-,26+,27+/m1/s1
InChIKeyDOBOQJCHAFISRC-XIWJVXPBSA-N
MW414.63 g/mol
LogP5.68
Rot. Bonds3

About (8R,9R,10R,13S,14S)-17-(1,4-dioxan-2-yl)-7,16-diethyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol

(8R,9R,10R,13S,14S)-17-(1,4-dioxan-2-yl)-7,16-diethyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 67226372) has the molecular formula C27H42O3 and a molecular weight of 414.63 g/mol. Its IUPAC name is (8R,9R,10R,13S,14S)-17-(1,4-dioxan-2-yl)-7,16-diethyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(8R,9R,10R,13S,14S)-17-(1,4-dioxan-2-yl)-7,16-diethyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID67226372
Molecular FormulaC27H42O3
Molecular Weight414.63 g/mol
Exact Mass414.31
IUPAC Name(8R,9R,10R,13S,14S)-17-(1,4-dioxan-2-yl)-7,16-diethyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCCC1=C(C2COCCO2)[C@@]2(C)CC[C@@H]3[C@@H](C(CC)C=C4CC(O)CC[C@@]43C)[C@@H]2C1
InChIInChI=1S/C27H42O3/c1-5-17-13-19-15-20(28)7-9-26(19,3)21-8-10-27(4)22(24(17)21)14-18(6-2)25(27)23-16-29-11-12-30-23/h13,17,20-24,28H,5-12,14-16H2,1-4H3/t17?,20?,21-,22+,23?,24-,26+,27+/m1/s1
InChIKeyDOBOQJCHAFISRC-XIWJVXPBSA-N
XLogP5.68
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.63
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (8R,9R,10R,13S,14S)-17-(1,4-dioxan-2-yl)-7,16-diethyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R,9R,10R,13S,14S)-17-(1,4-dioxan-2-yl)-7,16-diethyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol?
The IUPAC name of (8R,9R,10R,13S,14S)-17-(1,4-dioxan-2-yl)-7,16-diethyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 67226372) is (8R,9R,10R,13S,14S)-17-(1,4-dioxan-2-yl)-7,16-diethyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (8R,9R,10R,13S,14S)-17-(1,4-dioxan-2-yl)-7,16-diethyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (8R,9R,10R,13S,14S)-17-(1,4-dioxan-2-yl)-7,16-diethyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol is CCC1=C(C2COCCO2)[C@@]2(C)CC[C@@H]3[C@@H](C(CC)C=C4CC(O)CC[C@@]43C)[C@@H]2C1.
What is the InChIKey of (8R,9R,10R,13S,14S)-17-(1,4-dioxan-2-yl)-7,16-diethyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol?
The InChIKey is DOBOQJCHAFISRC-XIWJVXPBSA-N. The full InChI is InChI=1S/C27H42O3/c1-5-17-13-19-15-20(28)7-9-26(19,3)21-8-10-27(4)22(24(17)21)14-18(6-2)25(27)23-16-29-11-12-30-23/h13,17,20-24,28H,5-12,14-16H2,1-4H3/t17?,20?,21-,22+,23?,24-,26+,27+/m1/s1.
What are the key properties of (8R,9R,10R,13S,14S)-17-(1,4-dioxan-2-yl)-7,16-diethyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol?
(8R,9R,10R,13S,14S)-17-(1,4-dioxan-2-yl)-7,16-diethyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 414.63 g/mol, XLogP of 5.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9R,10R,13S,14S)-17-(1,4-dioxan-2-yl)-7,16-diethyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 67226372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).