(9S,13S,14S,17R)-3-methoxy-13-methyl-6,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-ol

C19H24O2 — CID 22789968

IUPAC(9S,13S,14S,17R)-3-methoxy-13-methyl-6,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-ol
SMILESCOc1ccc2c(c1)CC=C1[C@@H]2CC[C@]2(C)[C@H](O)CC[C@@H]12
InChIInChI=1S/C19H24O2/c1-19-10-9-15-14-6-4-13(21-2)11-12(14)3-5-16(15)17(19)7-8-18(19)20/h4-6,11,15,17-18,20H,3,7-10H2,1-2H3/t15-,17+,18-,19+/m1/s1
InChIKeyQSNKKEPMKDBTSW-LULLPPNCSA-N
MW284.40 g/mol
LogP3.83
Rot. Bonds1

About (9S,13S,14S,17R)-3-methoxy-13-methyl-6,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-ol

(9S,13S,14S,17R)-3-methoxy-13-methyl-6,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-ol (PubChem CID 22789968) has the molecular formula C19H24O2 and a molecular weight of 284.40 g/mol. Its IUPAC name is (9S,13S,14S,17R)-3-methoxy-13-methyl-6,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-ol.

Molecular Properties

Compound Name(9S,13S,14S,17R)-3-methoxy-13-methyl-6,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-ol
PubChem CID22789968
Molecular FormulaC19H24O2
Molecular Weight284.40 g/mol
Exact Mass284.18
IUPAC Name(9S,13S,14S,17R)-3-methoxy-13-methyl-6,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-ol
SMILESCOc1ccc2c(c1)CC=C1[C@@H]2CC[C@]2(C)[C@H](O)CC[C@@H]12
InChIInChI=1S/C19H24O2/c1-19-10-9-15-14-6-4-13(21-2)11-12(14)3-5-16(15)17(19)7-8-18(19)20/h4-6,11,15,17-18,20H,3,7-10H2,1-2H3/t15-,17+,18-,19+/m1/s1
InChIKeyQSNKKEPMKDBTSW-LULLPPNCSA-N
XLogP3.83
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

sodium (17R)-13-methyl-3-oxidoperoxysulfanyloxy-6,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-ol
CID 59776780
(9'S,13'S,14'S)-3'-methoxy-13'-methylspiro[1,3-dioxolane-2,17'-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene]
CID 59913824
(9S,13S,14S,16R,17R)-13-methyl-6,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,16,17-triol
CID 11346702
(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
(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
sodium [(9S,13S,14S,17S)-2,4,16,16-tetradeuterio-17-hydroxy-13-methyl-9,11,12,14,15,17-hexahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfate
CID 118856073
13-methyl-17-pent-1-en-2-yl-6,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-ol
CID 18459206
(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
CID 23519610
(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
3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one
CID 91744374
lithium (3S,3aR,9bR)-7-methoxy-3a-methyl-1,2,3,4,5,9b-hexahydrocyclopenta[a]naphthalen-3-olate
CID 134982320
(8S,9R,13S,14S)-3-methoxy-7,13-dimethyl-11-methylidene-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-ol
CID 90702766

Frequently Asked Questions

What is the IUPAC name of (9S,13S,14S,17R)-3-methoxy-13-methyl-6,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-ol?
The IUPAC name of (9S,13S,14S,17R)-3-methoxy-13-methyl-6,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-ol (CID 22789968) is (9S,13S,14S,17R)-3-methoxy-13-methyl-6,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-ol.
What is the SMILES notation for (9S,13S,14S,17R)-3-methoxy-13-methyl-6,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-ol?
The canonical SMILES for (9S,13S,14S,17R)-3-methoxy-13-methyl-6,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-ol is COc1ccc2c(c1)CC=C1[C@@H]2CC[C@]2(C)[C@H](O)CC[C@@H]12.
What is the InChIKey of (9S,13S,14S,17R)-3-methoxy-13-methyl-6,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-ol?
The InChIKey is QSNKKEPMKDBTSW-LULLPPNCSA-N. The full InChI is InChI=1S/C19H24O2/c1-19-10-9-15-14-6-4-13(21-2)11-12(14)3-5-16(15)17(19)7-8-18(19)20/h4-6,11,15,17-18,20H,3,7-10H2,1-2H3/t15-,17+,18-,19+/m1/s1.
What are the key properties of (9S,13S,14S,17R)-3-methoxy-13-methyl-6,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-ol?
(9S,13S,14S,17R)-3-methoxy-13-methyl-6,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-ol has a molecular weight of 284.40 g/mol, XLogP of 3.83, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9S,13S,14S,17R)-3-methoxy-13-methyl-6,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 22789968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).