(8R,9S,13S,14R,17R)-3-methoxy-1,13-dimethyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-ol

C20H26O2 — CID 124827346

IUPAC(8R,9S,13S,14R,17R)-3-methoxy-1,13-dimethyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-ol
SMILESCOc1cc(C)c2c(c1)C=C[C@@H]1[C@@H]2CC[C@]2(C)[C@H](O)CC[C@H]12
InChIInChI=1S/C20H26O2/c1-12-10-14(22-3)11-13-4-5-15-16(19(12)13)8-9-20(2)17(15)6-7-18(20)21/h4-5,10-11,15-18,21H,6-9H2,1-3H3/t15-,16+,17-,18-,20+/m1/s1
InChIKeyLJVYLXABDDIITQ-LYYGHALDSA-N
MW298.43 g/mol
LogP4.30
Rot. Bonds1

About (8R,9S,13S,14R,17R)-3-methoxy-1,13-dimethyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-ol

(8R,9S,13S,14R,17R)-3-methoxy-1,13-dimethyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-ol (PubChem CID 124827346) has the molecular formula C20H26O2 and a molecular weight of 298.43 g/mol. Its IUPAC name is (8R,9S,13S,14R,17R)-3-methoxy-1,13-dimethyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-ol.

Molecular Properties

Compound Name(8R,9S,13S,14R,17R)-3-methoxy-1,13-dimethyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-ol
PubChem CID124827346
Molecular FormulaC20H26O2
Molecular Weight298.43 g/mol
Exact Mass298.19
IUPAC Name(8R,9S,13S,14R,17R)-3-methoxy-1,13-dimethyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-ol
SMILESCOc1cc(C)c2c(c1)C=C[C@@H]1[C@@H]2CC[C@]2(C)[C@H](O)CC[C@H]12
InChIInChI=1S/C20H26O2/c1-12-10-14(22-3)11-13-4-5-15-16(19(12)13)8-9-20(2)17(15)6-7-18(20)21/h4-5,10-11,15-18,21H,6-9H2,1-3H3/t15-,16+,17-,18-,20+/m1/s1
InChIKeyLJVYLXABDDIITQ-LYYGHALDSA-N
XLogP4.30
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (8R,9S,13S,14R,17R)-3-methoxy-1,13-dimethyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-ol with MolForge

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Related Compounds

(8R,9S,13S,14S)-1,2,13-trimethyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol
CID 22295925
(8S,9S,13S,14S,17S)-3-methoxy-1,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 70511326
(8S,9R,13S,14S,17R)-3-methoxy-1,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 99934954
(8S,9S,13S,14S,17R)-4,13-dimethyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-1,17-diol
CID 10221478
(8S,9S,10S,13S,14R,17S)-17-hydroxy-13-methyl-2,8,9,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 124935692
(6S,8R,9S,13S,14S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-6,17-diol
CID 22295750
(8R,9S,13R,14S,17R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 101235253
(8S,13R,14R,17R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 59912580
(1S,3aR,4S,5S,7aS)-4-bromo-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene-1,5-diol
CID 11334157
(8S,9S,13S,14S)-3-methoxy-13-methyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene
CID 70558863
(13S)-3,17-dihydroxy-2-methoxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one
CID 54289334
(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

Frequently Asked Questions

What is the IUPAC name of (8R,9S,13S,14R,17R)-3-methoxy-1,13-dimethyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-ol?
The IUPAC name of (8R,9S,13S,14R,17R)-3-methoxy-1,13-dimethyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-ol (CID 124827346) is (8R,9S,13S,14R,17R)-3-methoxy-1,13-dimethyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-ol.
What is the SMILES notation for (8R,9S,13S,14R,17R)-3-methoxy-1,13-dimethyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-ol?
The canonical SMILES for (8R,9S,13S,14R,17R)-3-methoxy-1,13-dimethyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-ol is COc1cc(C)c2c(c1)C=C[C@@H]1[C@@H]2CC[C@]2(C)[C@H](O)CC[C@H]12.
What is the InChIKey of (8R,9S,13S,14R,17R)-3-methoxy-1,13-dimethyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-ol?
The InChIKey is LJVYLXABDDIITQ-LYYGHALDSA-N. The full InChI is InChI=1S/C20H26O2/c1-12-10-14(22-3)11-13-4-5-15-16(19(12)13)8-9-20(2)17(15)6-7-18(20)21/h4-5,10-11,15-18,21H,6-9H2,1-3H3/t15-,16+,17-,18-,20+/m1/s1.
What are the key properties of (8R,9S,13S,14R,17R)-3-methoxy-1,13-dimethyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-ol?
(8R,9S,13S,14R,17R)-3-methoxy-1,13-dimethyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-ol has a molecular weight of 298.43 g/mol, XLogP of 4.30, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,13S,14R,17R)-3-methoxy-1,13-dimethyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 124827346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).