(8S,9R,13R,14S,16R)-13-ethyl-3-methoxy-9-prop-2-enyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-16-ol

C23H32O2 — CID 10382650

IUPAC(8S,9R,13R,14S,16R)-13-ethyl-3-methoxy-9-prop-2-enyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-16-ol
SMILESC=CC[C@]12CC[C@]3(CC)C[C@H](O)C[C@H]3[C@@H]1CCc1cc(OC)ccc12
InChIInChI=1S/C23H32O2/c1-4-10-23-12-11-22(5-2)15-17(24)14-21(22)20(23)8-6-16-13-18(25-3)7-9-19(16)23/h4,7,9,13,17,20-21,24H,1,5-6,8,10-12,14-15H2,2-3H3/t17-,20+,21+,22-,23-/m1/s1
InChIKeyNVQLLFVMDWTKFL-SUHOFRIBSA-N
MW340.51 g/mol
LogP5.03
Rot. Bonds4

About (8S,9R,13R,14S,16R)-13-ethyl-3-methoxy-9-prop-2-enyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-16-ol

(8S,9R,13R,14S,16R)-13-ethyl-3-methoxy-9-prop-2-enyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-16-ol (PubChem CID 10382650) has the molecular formula C23H32O2 and a molecular weight of 340.51 g/mol. Its IUPAC name is (8S,9R,13R,14S,16R)-13-ethyl-3-methoxy-9-prop-2-enyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-16-ol.

Molecular Properties

Compound Name(8S,9R,13R,14S,16R)-13-ethyl-3-methoxy-9-prop-2-enyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-16-ol
PubChem CID10382650
Molecular FormulaC23H32O2
Molecular Weight340.51 g/mol
Exact Mass340.24
IUPAC Name(8S,9R,13R,14S,16R)-13-ethyl-3-methoxy-9-prop-2-enyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-16-ol
SMILESC=CC[C@]12CC[C@]3(CC)C[C@H](O)C[C@H]3[C@@H]1CCc1cc(OC)ccc12
InChIInChI=1S/C23H32O2/c1-4-10-23-12-11-22(5-2)15-17(24)14-21(22)20(23)8-6-16-13-18(25-3)7-9-19(16)23/h4,7,9,13,17,20-21,24H,1,5-6,8,10-12,14-15H2,2-3H3/t17-,20+,21+,22-,23-/m1/s1
InChIKeyNVQLLFVMDWTKFL-SUHOFRIBSA-N
XLogP5.03
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.51
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (8S,9R,13R,14S,16R)-13-ethyl-3-methoxy-9-prop-2-enyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-16-ol with MolForge

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Related Compounds

(8S,13R,14S)-13-methyl-9-propyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,16-diol
CID 90910768
(8S,9S,13R,14R,16R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-ol
CID 124936098
(4aR)-7-methoxy-4a-prop-2-enyl-3,4,9,10-tetrahydrophenanthren-2-one
CID 68835490
(8S,13R)-3-methoxy-9,13-dimethyl-8-propyl-6,7,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-16-ol
CID 142090111
[(1R,4aS,10aR)-4a-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-methoxy-2,3,4,9,10,10a-hexahydro-1H-phenanthren-1-yl]methanol
CID 24751393
2-[(8R,9R,11R,13R,14R,17S)-9,11-dihydroxy-3-methoxy-13-methyl-15-methylidene-6,7,8,11,12,14,16,17-octahydrocyclopenta[a]phenanthren-17-yl]acetic acid
CID 70125414
7-methoxy-2,2-bis(prop-2-enyl)-1,3,4,5-tetrahydro-1-benzazepine
CID 102423902
6-methoxy-3,3-dimethyl-1,2-dihydroindene
CID 22152285
(1R,2S)-2-ethenyl-6-methoxy-1-methyl-1,2,3,4-tetrahydronaphthalene
CID 45103435
2-[1-(aminomethyl)-5-methoxy-2,3-dihydroinden-1-yl]acetic acid
CID 83911976
(8R,9S,13S,14S,17S)-16-hex-5-enyl-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 11516191
(1R,10S,11S,12S)-14-(3-bromophenyl)-5-methoxy-12-methyl-11-prop-2-enyl-14-azatetracyclo[10.2.2.01,10.02,7]hexadeca-2(7),3,5-triene
CID 10789791

Frequently Asked Questions

What is the IUPAC name of (8S,9R,13R,14S,16R)-13-ethyl-3-methoxy-9-prop-2-enyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-16-ol?
The IUPAC name of (8S,9R,13R,14S,16R)-13-ethyl-3-methoxy-9-prop-2-enyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-16-ol (CID 10382650) is (8S,9R,13R,14S,16R)-13-ethyl-3-methoxy-9-prop-2-enyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-16-ol.
What is the SMILES notation for (8S,9R,13R,14S,16R)-13-ethyl-3-methoxy-9-prop-2-enyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-16-ol?
The canonical SMILES for (8S,9R,13R,14S,16R)-13-ethyl-3-methoxy-9-prop-2-enyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-16-ol is C=CC[C@]12CC[C@]3(CC)C[C@H](O)C[C@H]3[C@@H]1CCc1cc(OC)ccc12.
What is the InChIKey of (8S,9R,13R,14S,16R)-13-ethyl-3-methoxy-9-prop-2-enyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-16-ol?
The InChIKey is NVQLLFVMDWTKFL-SUHOFRIBSA-N. The full InChI is InChI=1S/C23H32O2/c1-4-10-23-12-11-22(5-2)15-17(24)14-21(22)20(23)8-6-16-13-18(25-3)7-9-19(16)23/h4,7,9,13,17,20-21,24H,1,5-6,8,10-12,14-15H2,2-3H3/t17-,20+,21+,22-,23-/m1/s1.
What are the key properties of (8S,9R,13R,14S,16R)-13-ethyl-3-methoxy-9-prop-2-enyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-16-ol?
(8S,9R,13R,14S,16R)-13-ethyl-3-methoxy-9-prop-2-enyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-16-ol has a molecular weight of 340.51 g/mol, XLogP of 5.03, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9R,13R,14S,16R)-13-ethyl-3-methoxy-9-prop-2-enyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-16-ol is sourced from PubChem (CID 10382650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).