(8S,9S,10R,13S,14R,17S)-10-methyl-17-prop-1-en-2-yl-2,4,7,8,9,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one

C21H30O — CID 167490033

IUPAC(8S,9S,10R,13S,14R,17S)-10-methyl-17-prop-1-en-2-yl-2,4,7,8,9,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESC=C(C)[C@H]1CC[C@@H]2[C@@H]1CC[C@H]1[C@H]2CC=C2CC(=O)CC[C@@]21C
InChIInChI=1S/C21H30O/c1-13(2)16-6-7-18-17(16)8-9-20-19(18)5-4-14-12-15(22)10-11-21(14,20)3/h4,16-20H,1,5-12H2,2-3H3/t16-,17-,18-,19+,20+,21+/m1/s1
InChIKeyPSWXLLPNRAFKJU-SQDPYLFBSA-N
MW298.47 g/mol
LogP5.32
Rot. Bonds1

About (8S,9S,10R,13S,14R,17S)-10-methyl-17-prop-1-en-2-yl-2,4,7,8,9,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one

(8S,9S,10R,13S,14R,17S)-10-methyl-17-prop-1-en-2-yl-2,4,7,8,9,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 167490033) has the molecular formula C21H30O and a molecular weight of 298.47 g/mol. Its IUPAC name is (8S,9S,10R,13S,14R,17S)-10-methyl-17-prop-1-en-2-yl-2,4,7,8,9,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,9S,10R,13S,14R,17S)-10-methyl-17-prop-1-en-2-yl-2,4,7,8,9,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
PubChem CID167490033
Molecular FormulaC21H30O
Molecular Weight298.47 g/mol
Exact Mass298.23
IUPAC Name(8S,9S,10R,13S,14R,17S)-10-methyl-17-prop-1-en-2-yl-2,4,7,8,9,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESC=C(C)[C@H]1CC[C@@H]2[C@@H]1CC[C@H]1[C@H]2CC=C2CC(=O)CC[C@@]21C
InChIInChI=1S/C21H30O/c1-13(2)16-6-7-18-17(16)8-9-20-19(18)5-4-14-12-15(22)10-11-21(14,20)3/h4,16-20H,1,5-12H2,2-3H3/t16-,17-,18-,19+,20+,21+/m1/s1
InChIKeyPSWXLLPNRAFKJU-SQDPYLFBSA-N
XLogP5.32
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.47
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (8S,9S,10R,13S,14R,17S)-10-methyl-17-prop-1-en-2-yl-2,4,7,8,9,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

17-acetyl-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one
CID 90949496
(3aS,3bR,9aR,9bR,11aS)-9a,11a-dimethyl-3,3a,3b,4,6,8,9,9b,10,11-decahydro-2H-naphtho[2,1-e][1]benzofuran-7-one
CID 57079013
(17R)-17-acetyl-17-hydroxy-10,13-dimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 90780453
(8R,9R,10R,13S,14R,16R,17S)-17-acetyl-10,13,16-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 163135633
(10R,13S)-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 134212723
(8S,9S,10R,13S,14S)-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 10778605
(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[(2S)-oxiran-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 102011611
10,13-dimethyl-17-(6-methyl-5-methylideneheptan-2-yl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 163014763
2-[(8S,9R,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxypropanenitrile
CID 91245244
(9R,10R,13S,14R,17S)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 165070480
[2-[(10R,13S,17S)-10,13-dimethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 90801580
(8R,9S,10R,13S,14S,17R)-17-ethynyl-17-hydroxy-10,13-dimethyl-16-methylidene-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one
CID 56607233

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,13S,14R,17S)-10-methyl-17-prop-1-en-2-yl-2,4,7,8,9,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,9S,10R,13S,14R,17S)-10-methyl-17-prop-1-en-2-yl-2,4,7,8,9,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one (CID 167490033) is (8S,9S,10R,13S,14R,17S)-10-methyl-17-prop-1-en-2-yl-2,4,7,8,9,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8S,9S,10R,13S,14R,17S)-10-methyl-17-prop-1-en-2-yl-2,4,7,8,9,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,9S,10R,13S,14R,17S)-10-methyl-17-prop-1-en-2-yl-2,4,7,8,9,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one is C=C(C)[C@H]1CC[C@@H]2[C@@H]1CC[C@H]1[C@H]2CC=C2CC(=O)CC[C@@]21C.
What is the InChIKey of (8S,9S,10R,13S,14R,17S)-10-methyl-17-prop-1-en-2-yl-2,4,7,8,9,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?
The InChIKey is PSWXLLPNRAFKJU-SQDPYLFBSA-N. The full InChI is InChI=1S/C21H30O/c1-13(2)16-6-7-18-17(16)8-9-20-19(18)5-4-14-12-15(22)10-11-21(14,20)3/h4,16-20H,1,5-12H2,2-3H3/t16-,17-,18-,19+,20+,21+/m1/s1.
What are the key properties of (8S,9S,10R,13S,14R,17S)-10-methyl-17-prop-1-en-2-yl-2,4,7,8,9,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?
(8S,9S,10R,13S,14R,17S)-10-methyl-17-prop-1-en-2-yl-2,4,7,8,9,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 298.47 g/mol, XLogP of 5.32, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10R,13S,14R,17S)-10-methyl-17-prop-1-en-2-yl-2,4,7,8,9,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 167490033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).