(3S,8S,9S,10S,13S,14S,17R)-13-methyl-17-pent-1-en-2-yl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,10-diol

C23H36O2 — CID 10132282

IUPAC(3S,8S,9S,10S,13S,14S,17R)-13-methyl-17-pent-1-en-2-yl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,10-diol
SMILESC=C(CCC)[C@H]1CC[C@H]2[C@@H]3CCC4=C[C@@H](O)CC[C@]4(O)[C@H]3CC[C@]12C
InChIInChI=1S/C23H36O2/c1-4-5-15(2)19-8-9-20-18-7-6-16-14-17(24)10-13-23(16,25)21(18)11-12-22(19,20)3/h14,17-21,24-25H,2,4-13H2,1,3H3/t17-,18-,19+,20-,21-,22+,23+/m0/s1
InChIKeyQYNATEBZKJUCFA-XCXHLKQJSA-N
MW344.54 g/mol
LogP5.01
Rot. Bonds3

About (3S,8S,9S,10S,13S,14S,17R)-13-methyl-17-pent-1-en-2-yl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,10-diol

(3S,8S,9S,10S,13S,14S,17R)-13-methyl-17-pent-1-en-2-yl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,10-diol (PubChem CID 10132282) has the molecular formula C23H36O2 and a molecular weight of 344.54 g/mol. Its IUPAC name is (3S,8S,9S,10S,13S,14S,17R)-13-methyl-17-pent-1-en-2-yl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,10-diol.

Molecular Properties

Compound Name(3S,8S,9S,10S,13S,14S,17R)-13-methyl-17-pent-1-en-2-yl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,10-diol
PubChem CID10132282
Molecular FormulaC23H36O2
Molecular Weight344.54 g/mol
Exact Mass344.27
IUPAC Name(3S,8S,9S,10S,13S,14S,17R)-13-methyl-17-pent-1-en-2-yl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,10-diol
SMILESC=C(CCC)[C@H]1CC[C@H]2[C@@H]3CCC4=C[C@@H](O)CC[C@]4(O)[C@H]3CC[C@]12C
InChIInChI=1S/C23H36O2/c1-4-5-15(2)19-8-9-20-18-7-6-16-14-17(24)10-13-23(16,25)21(18)11-12-22(19,20)3/h14,17-21,24-25H,2,4-13H2,1,3H3/t17-,18-,19+,20-,21-,22+,23+/m0/s1
InChIKeyQYNATEBZKJUCFA-XCXHLKQJSA-N
XLogP5.01
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.54
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3S,8S,9S,10S,13S,14S,17R)-13-methyl-17-pent-1-en-2-yl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,10-diol with MolForge

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Related Compounds

(3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(E)-pent-2-en-2-yl]-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 139827346
13-methyl-17-pent-1-en-2-yl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 18459200
(3R,8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 154299677
10,13,17-trimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 18331133
(8S,9S,10R,13R,14S,17S)-10,13,17-trimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 15463285
(3S,8R,9S,10S,13S,14S,17S)-10-(methoxymethyl)-13-methyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 57239969
17-but-1-en-2-yl-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one;methanol
CID 142421265
17-but-1-en-2-yl-10,13-dimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene;molecular hydrogen
CID 176925479
(8S,9S,10S,13S,14S,17S)-17-acetyl-10-hydroxy-13-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 10313695
(3R,10R,13S,17R)-17-ethynyl-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 54354206
(3S,8S,9S,10S,13S,14S,17S)-3,17-dihydroxy-13-methyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
CID 54168069
(3R,10R,13S)-10,13-dimethyl-17-methylidene-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 59916980

Frequently Asked Questions

What is the IUPAC name of (3S,8S,9S,10S,13S,14S,17R)-13-methyl-17-pent-1-en-2-yl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,10-diol?
The IUPAC name of (3S,8S,9S,10S,13S,14S,17R)-13-methyl-17-pent-1-en-2-yl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,10-diol (CID 10132282) is (3S,8S,9S,10S,13S,14S,17R)-13-methyl-17-pent-1-en-2-yl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,10-diol.
What is the SMILES notation for (3S,8S,9S,10S,13S,14S,17R)-13-methyl-17-pent-1-en-2-yl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,10-diol?
The canonical SMILES for (3S,8S,9S,10S,13S,14S,17R)-13-methyl-17-pent-1-en-2-yl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,10-diol is C=C(CCC)[C@H]1CC[C@H]2[C@@H]3CCC4=C[C@@H](O)CC[C@]4(O)[C@H]3CC[C@]12C.
What is the InChIKey of (3S,8S,9S,10S,13S,14S,17R)-13-methyl-17-pent-1-en-2-yl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,10-diol?
The InChIKey is QYNATEBZKJUCFA-XCXHLKQJSA-N. The full InChI is InChI=1S/C23H36O2/c1-4-5-15(2)19-8-9-20-18-7-6-16-14-17(24)10-13-23(16,25)21(18)11-12-22(19,20)3/h14,17-21,24-25H,2,4-13H2,1,3H3/t17-,18-,19+,20-,21-,22+,23+/m0/s1.
What are the key properties of (3S,8S,9S,10S,13S,14S,17R)-13-methyl-17-pent-1-en-2-yl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,10-diol?
(3S,8S,9S,10S,13S,14S,17R)-13-methyl-17-pent-1-en-2-yl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,10-diol has a molecular weight of 344.54 g/mol, XLogP of 5.01, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8S,9S,10S,13S,14S,17R)-13-methyl-17-pent-1-en-2-yl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,10-diol is sourced from PubChem (CID 10132282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).