(8S,9S,13S,14S,17R)-3-methoxy-4,6,7,8,9,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol

C18H26O2 — CID 142774848

IUPAC(8S,9S,13S,14S,17R)-3-methoxy-4,6,7,8,9,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
SMILESCOC1=CCC2=C(CC[C@H]3[C@@H]4CC[C@@H](O)[C@H]4CC[C@H]23)C1
InChIInChI=1S/C18H26O2/c1-20-12-3-5-13-11(10-12)2-4-15-14(13)6-7-17-16(15)8-9-18(17)19/h3,14-19H,2,4-10H2,1H3/t14-,15-,16+,17+,18-/m1/s1
InChIKeyQTSYTSHBAAYKBP-DFBDCSAJSA-N
MW274.40 g/mol
LogP3.81
Rot. Bonds1

About (8S,9S,13S,14S,17R)-3-methoxy-4,6,7,8,9,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol

(8S,9S,13S,14S,17R)-3-methoxy-4,6,7,8,9,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol (PubChem CID 142774848) has the molecular formula C18H26O2 and a molecular weight of 274.40 g/mol. Its IUPAC name is (8S,9S,13S,14S,17R)-3-methoxy-4,6,7,8,9,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol.

Molecular Properties

Compound Name(8S,9S,13S,14S,17R)-3-methoxy-4,6,7,8,9,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
PubChem CID142774848
Molecular FormulaC18H26O2
Molecular Weight274.40 g/mol
Exact Mass274.19
IUPAC Name(8S,9S,13S,14S,17R)-3-methoxy-4,6,7,8,9,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
SMILESCOC1=CCC2=C(CC[C@H]3[C@@H]4CC[C@@H](O)[C@H]4CC[C@H]23)C1
InChIInChI=1S/C18H26O2/c1-20-12-3-5-13-11(10-12)2-4-15-14(13)6-7-17-16(15)8-9-18(17)19/h3,14-19H,2,4-10H2,1H3/t14-,15-,16+,17+,18-/m1/s1
InChIKeyQTSYTSHBAAYKBP-DFBDCSAJSA-N
XLogP3.81
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.40
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (8S,9S,13S,14S,17R)-3-methoxy-4,6,7,8,9,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,9S,13S,14S,17R)-3-methoxy-4,6,7,8,9,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol?
The IUPAC name of (8S,9S,13S,14S,17R)-3-methoxy-4,6,7,8,9,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol (CID 142774848) is (8S,9S,13S,14S,17R)-3-methoxy-4,6,7,8,9,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol.
What is the SMILES notation for (8S,9S,13S,14S,17R)-3-methoxy-4,6,7,8,9,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol?
The canonical SMILES for (8S,9S,13S,14S,17R)-3-methoxy-4,6,7,8,9,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol is COC1=CCC2=C(CC[C@H]3[C@@H]4CC[C@@H](O)[C@H]4CC[C@H]23)C1.
What is the InChIKey of (8S,9S,13S,14S,17R)-3-methoxy-4,6,7,8,9,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol?
The InChIKey is QTSYTSHBAAYKBP-DFBDCSAJSA-N. The full InChI is InChI=1S/C18H26O2/c1-20-12-3-5-13-11(10-12)2-4-15-14(13)6-7-17-16(15)8-9-18(17)19/h3,14-19H,2,4-10H2,1H3/t14-,15-,16+,17+,18-/m1/s1.
What are the key properties of (8S,9S,13S,14S,17R)-3-methoxy-4,6,7,8,9,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol?
(8S,9S,13S,14S,17R)-3-methoxy-4,6,7,8,9,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol has a molecular weight of 274.40 g/mol, XLogP of 3.81, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,13S,14S,17R)-3-methoxy-4,6,7,8,9,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 142774848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).