(8R,9S,10R,13S,14S,17R)-13-methyl-17-[(E)-prop-1-enyl]-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol

C21H32O — CID 167581525

IUPAC(8R,9S,10R,13S,14S,17R)-13-methyl-17-[(E)-prop-1-enyl]-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
SMILESC/C=C/[C@]1(O)CC[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3CC[C@@]21C
InChIInChI=1S/C21H32O/c1-3-12-21(22)14-11-19-18-9-8-15-6-4-5-7-16(15)17(18)10-13-20(19,21)2/h3,6,12,16-19,22H,4-5,7-11,13-14H2,1-2H3/b12-3+/t16-,17+,18+,19-,20-,21-/m0/s1
InChIKeyZISGIXBPYXLCAX-NKLDIIQUSA-N
MW300.49 g/mol
LogP5.26
Rot. Bonds1

About (8R,9S,10R,13S,14S,17R)-13-methyl-17-[(E)-prop-1-enyl]-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol

(8R,9S,10R,13S,14S,17R)-13-methyl-17-[(E)-prop-1-enyl]-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol (PubChem CID 167581525) has the molecular formula C21H32O and a molecular weight of 300.49 g/mol. Its IUPAC name is (8R,9S,10R,13S,14S,17R)-13-methyl-17-[(E)-prop-1-enyl]-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol.

Molecular Properties

Compound Name(8R,9S,10R,13S,14S,17R)-13-methyl-17-[(E)-prop-1-enyl]-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
PubChem CID167581525
Molecular FormulaC21H32O
Molecular Weight300.49 g/mol
Exact Mass300.25
IUPAC Name(8R,9S,10R,13S,14S,17R)-13-methyl-17-[(E)-prop-1-enyl]-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
SMILESC/C=C/[C@]1(O)CC[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3CC[C@@]21C
InChIInChI=1S/C21H32O/c1-3-12-21(22)14-11-19-18-9-8-15-6-4-5-7-16(15)17(18)10-13-20(19,21)2/h3,6,12,16-19,22H,4-5,7-11,13-14H2,1-2H3/b12-3+/t16-,17+,18+,19-,20-,21-/m0/s1
InChIKeyZISGIXBPYXLCAX-NKLDIIQUSA-N
XLogP5.26
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.49
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (8R,9S,10R,13S,14S,17R)-13-methyl-17-[(E)-prop-1-enyl]-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol with MolForge

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Related Compounds

(8R,9S,10R,13S,14S)-17,17-difluoro-13-methyl-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 154182388
(8R,9S,10R,13S,14S,17R)-17-ethynyl-13-methyl-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 5857
13-methyl-1,2,3,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 2825522
(8R,9S,10R,14S,17R)-17-propa-1,2-dienyl-13-propyl-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 22794964
(8R,9S,10R,13S,14S,17S)-17-ethynyl-13-methyl-1,2,3,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene
CID 22794413
(8R,9S,13S,14S,17R)-13-methyl-17-[(Z)-prop-1-enyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 10267543
(8S,9S,10R,13S,14S,17R)-17-ethynyl-13-methyl-11-methylidene-1,2,3,6,7,8,9,10,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol
CID 71587177
(8R,9S,10R,13S,14S,17R)-17-[(2R)-but-3-en-2-yl]-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 56840829
(8R,9S,13S,14S,17R)-3-methoxy-13-methyl-17-[(E)-prop-1-enyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol
CID 167581526
(8R,9R,10R,13R,14R,17S)-17-ethyl-13-methyl-2,3,4,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 124936551
(8R,9S,10R,13S,14S,17S)-17-ethynyl-13-methyl-2,3,4,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 154701847
(8S,9S,10R,11E,13S,14S,17S)-11-(fluoromethylidene)-13-methyl-17-prop-1-ynyl-1,2,3,6,7,8,9,10,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol
CID 70478112

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,13S,14S,17R)-13-methyl-17-[(E)-prop-1-enyl]-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol?
The IUPAC name of (8R,9S,10R,13S,14S,17R)-13-methyl-17-[(E)-prop-1-enyl]-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol (CID 167581525) is (8R,9S,10R,13S,14S,17R)-13-methyl-17-[(E)-prop-1-enyl]-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol.
What is the SMILES notation for (8R,9S,10R,13S,14S,17R)-13-methyl-17-[(E)-prop-1-enyl]-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol?
The canonical SMILES for (8R,9S,10R,13S,14S,17R)-13-methyl-17-[(E)-prop-1-enyl]-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol is C/C=C/[C@]1(O)CC[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3CC[C@@]21C.
What is the InChIKey of (8R,9S,10R,13S,14S,17R)-13-methyl-17-[(E)-prop-1-enyl]-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol?
The InChIKey is ZISGIXBPYXLCAX-NKLDIIQUSA-N. The full InChI is InChI=1S/C21H32O/c1-3-12-21(22)14-11-19-18-9-8-15-6-4-5-7-16(15)17(18)10-13-20(19,21)2/h3,6,12,16-19,22H,4-5,7-11,13-14H2,1-2H3/b12-3+/t16-,17+,18+,19-,20-,21-/m0/s1.
What are the key properties of (8R,9S,10R,13S,14S,17R)-13-methyl-17-[(E)-prop-1-enyl]-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol?
(8R,9S,10R,13S,14S,17R)-13-methyl-17-[(E)-prop-1-enyl]-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol has a molecular weight of 300.49 g/mol, XLogP of 5.26, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10R,13S,14S,17R)-13-methyl-17-[(E)-prop-1-enyl]-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 167581525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).