(8S,9R,13R,14R,17R)-2,3-dimethoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol

C20H28O3 — CID 133126652

IUPAC(8S,9R,13R,14R,17R)-2,3-dimethoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
SMILESCOc1cc2c(cc1OC)[C@@H]1CC[C@@]3(C)[C@H](O)CC[C@@H]3[C@H]1CC2
InChIInChI=1S/C20H28O3/c1-20-9-8-13-14(16(20)6-7-19(20)21)5-4-12-10-17(22-2)18(23-3)11-15(12)13/h10-11,13-14,16,19,21H,4-9H2,1-3H3/t13-,14+,16-,19-,20-/m1/s1
InChIKeyAVCFXYYRWRZONV-UFHWLQSSSA-N
MW316.44 g/mol
LogP3.92
Rot. Bonds2

About (8S,9R,13R,14R,17R)-2,3-dimethoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol

(8S,9R,13R,14R,17R)-2,3-dimethoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol (PubChem CID 133126652) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is (8S,9R,13R,14R,17R)-2,3-dimethoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol.

Molecular Properties

Compound Name(8S,9R,13R,14R,17R)-2,3-dimethoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
PubChem CID133126652
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name(8S,9R,13R,14R,17R)-2,3-dimethoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
SMILESCOc1cc2c(cc1OC)[C@@H]1CC[C@@]3(C)[C@H](O)CC[C@@H]3[C@H]1CC2
InChIInChI=1S/C20H28O3/c1-20-9-8-13-14(16(20)6-7-19(20)21)5-4-12-10-17(22-2)18(23-3)11-15(12)13/h10-11,13-14,16,19,21H,4-9H2,1-3H3/t13-,14+,16-,19-,20-/m1/s1
InChIKeyAVCFXYYRWRZONV-UFHWLQSSSA-N
XLogP3.92
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (8S,9R,13R,14R,17R)-2,3-dimethoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol with MolForge

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Related Compounds

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CID 11415389
(8R,9S,13S,14S,17S)-3-butoxy-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 70796062
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[(8R,9S,13S,14S,17S)-17-hydroxy-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] N-acetylsulfamate
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CID 59912580
(8R,9S,13R,14S,17R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
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(8R,9S,13S,14S,17R)-2-[(4-hydroxy-3,5-dimethylphenyl)methyl]-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 70187645
acetylene;3-methoxy-13-methyl-2-piperazin-1-yl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
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(8R,9S,13S,14S,17R)-2-butoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
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CID 54403267
(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 66795326

Frequently Asked Questions

What is the IUPAC name of (8S,9R,13R,14R,17R)-2,3-dimethoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol?
The IUPAC name of (8S,9R,13R,14R,17R)-2,3-dimethoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol (CID 133126652) is (8S,9R,13R,14R,17R)-2,3-dimethoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol.
What is the SMILES notation for (8S,9R,13R,14R,17R)-2,3-dimethoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol?
The canonical SMILES for (8S,9R,13R,14R,17R)-2,3-dimethoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol is COc1cc2c(cc1OC)[C@@H]1CC[C@@]3(C)[C@H](O)CC[C@@H]3[C@H]1CC2.
What is the InChIKey of (8S,9R,13R,14R,17R)-2,3-dimethoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol?
The InChIKey is AVCFXYYRWRZONV-UFHWLQSSSA-N. The full InChI is InChI=1S/C20H28O3/c1-20-9-8-13-14(16(20)6-7-19(20)21)5-4-12-10-17(22-2)18(23-3)11-15(12)13/h10-11,13-14,16,19,21H,4-9H2,1-3H3/t13-,14+,16-,19-,20-/m1/s1.
What are the key properties of (8S,9R,13R,14R,17R)-2,3-dimethoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol?
(8S,9R,13R,14R,17R)-2,3-dimethoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol has a molecular weight of 316.44 g/mol, XLogP of 3.92, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9R,13R,14R,17R)-2,3-dimethoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 133126652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).