(8S,9S,13S,14S,17R)-1-methoxy-7,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol

C20H28O3 — CID 70137508

IUPAC(8S,9S,13S,14S,17R)-1-methoxy-7,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
SMILESCOc1cc(O)cc2c1[C@H]1CC[C@]3(C)[C@H](O)CC[C@H]3[C@@H]1C(C)C2
InChIInChI=1S/C20H28O3/c1-11-8-12-9-13(21)10-16(23-3)19(12)14-6-7-20(2)15(18(11)14)4-5-17(20)22/h9-11,14-15,17-18,21-22H,4-8H2,1-3H3/t11?,14-,15-,17+,18+,20-/m0/s1
InChIKeyKGRFOITZMALJNT-ZIWKCEFCSA-N
MW316.44 g/mol
LogP3.86
Rot. Bonds1

About (8S,9S,13S,14S,17R)-1-methoxy-7,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol

(8S,9S,13S,14S,17R)-1-methoxy-7,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol (PubChem CID 70137508) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is (8S,9S,13S,14S,17R)-1-methoxy-7,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol.

Molecular Properties

Compound Name(8S,9S,13S,14S,17R)-1-methoxy-7,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
PubChem CID70137508
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name(8S,9S,13S,14S,17R)-1-methoxy-7,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
SMILESCOc1cc(O)cc2c1[C@H]1CC[C@]3(C)[C@H](O)CC[C@H]3[C@@H]1C(C)C2
InChIInChI=1S/C20H28O3/c1-11-8-12-9-13(21)10-16(23-3)19(12)14-6-7-20(2)15(18(11)14)4-5-17(20)22/h9-11,14-15,17-18,21-22H,4-8H2,1-3H3/t11?,14-,15-,17+,18+,20-/m0/s1
InChIKeyKGRFOITZMALJNT-ZIWKCEFCSA-N
XLogP3.86
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (8S,9S,13S,14S,17R)-1-methoxy-7,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol with MolForge

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Related Compounds

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CID 143178590
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CID 22791077
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CID 133126652
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CID 87690575
(1S,3S)-8-methoxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-6-ol
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CID 67897740
(7S,8R,9S,13S,14S,17S)-7-ethenyl-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
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CID 169423931
(7R,8R,9S,13S,14S,17S)-13-methyl-7-prop-2-enyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 10662947

Frequently Asked Questions

What is the IUPAC name of (8S,9S,13S,14S,17R)-1-methoxy-7,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?
The IUPAC name of (8S,9S,13S,14S,17R)-1-methoxy-7,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol (CID 70137508) is (8S,9S,13S,14S,17R)-1-methoxy-7,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol.
What is the SMILES notation for (8S,9S,13S,14S,17R)-1-methoxy-7,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?
The canonical SMILES for (8S,9S,13S,14S,17R)-1-methoxy-7,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol is COc1cc(O)cc2c1[C@H]1CC[C@]3(C)[C@H](O)CC[C@H]3[C@@H]1C(C)C2.
What is the InChIKey of (8S,9S,13S,14S,17R)-1-methoxy-7,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?
The InChIKey is KGRFOITZMALJNT-ZIWKCEFCSA-N. The full InChI is InChI=1S/C20H28O3/c1-11-8-12-9-13(21)10-16(23-3)19(12)14-6-7-20(2)15(18(11)14)4-5-17(20)22/h9-11,14-15,17-18,21-22H,4-8H2,1-3H3/t11?,14-,15-,17+,18+,20-/m0/s1.
What are the key properties of (8S,9S,13S,14S,17R)-1-methoxy-7,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?
(8S,9S,13S,14S,17R)-1-methoxy-7,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 316.44 g/mol, XLogP of 3.86, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,13S,14S,17R)-1-methoxy-7,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 70137508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).