(2S,3R,5S,8R,10R,13S)-2,3,13-trimethyl-5-prop-2-enyl-1,2,3,4,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one

C23H36O — CID 155359271

IUPAC(2S,3R,5S,8R,10R,13S)-2,3,13-trimethyl-5-prop-2-enyl-1,2,3,4,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
SMILESC=CC[C@]12CC[C@@H]3C(CC[C@]4(C)C(=O)CCC34)[C@H]1C[C@H](C)[C@H](C)C2
InChIInChI=1S/C23H36O/c1-5-10-23-12-9-17-18(20(23)13-15(2)16(3)14-23)8-11-22(4)19(17)6-7-21(22)24/h5,15-20H,1,6-14H2,2-4H3/t15-,16+,17+,18?,19?,20+,22-,23+/m0/s1
InChIKeyJCHWVCWGZITGRZ-KOCJRXNVSA-N
MW328.54 g/mol
LogP6.04
Rot. Bonds2

About (2S,3R,5S,8R,10R,13S)-2,3,13-trimethyl-5-prop-2-enyl-1,2,3,4,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one

(2S,3R,5S,8R,10R,13S)-2,3,13-trimethyl-5-prop-2-enyl-1,2,3,4,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one (PubChem CID 155359271) has the molecular formula C23H36O and a molecular weight of 328.54 g/mol. Its IUPAC name is (2S,3R,5S,8R,10R,13S)-2,3,13-trimethyl-5-prop-2-enyl-1,2,3,4,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(2S,3R,5S,8R,10R,13S)-2,3,13-trimethyl-5-prop-2-enyl-1,2,3,4,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
PubChem CID155359271
Molecular FormulaC23H36O
Molecular Weight328.54 g/mol
Exact Mass328.28
IUPAC Name(2S,3R,5S,8R,10R,13S)-2,3,13-trimethyl-5-prop-2-enyl-1,2,3,4,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
SMILESC=CC[C@]12CC[C@@H]3C(CC[C@]4(C)C(=O)CCC34)[C@H]1C[C@H](C)[C@H](C)C2
InChIInChI=1S/C23H36O/c1-5-10-23-12-9-17-18(20(23)13-15(2)16(3)14-23)8-11-22(4)19(17)6-7-21(22)24/h5,15-20H,1,6-14H2,2-4H3/t15-,16+,17+,18?,19?,20+,22-,23+/m0/s1
InChIKeyJCHWVCWGZITGRZ-KOCJRXNVSA-N
XLogP6.04
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.54
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (2S,3R,5S,8R,10R,13S)-2,3,13-trimethyl-5-prop-2-enyl-1,2,3,4,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one with MolForge

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Related Compounds

(3S,5R,8R,9R,10S,13S,14S)-3-hydroxy-13-methyl-3-prop-2-enyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 169292485
(2S,3S,5S,8R,9S,10S,13S,14S)-2,3-bis(ethenyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 67650270
(8R,9R,10S,13S)-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 145130066
(2S,3R,5S,8R,9S,10S,13S,14S)-2-ethenyl-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 67649435
(2S,5R,15S)-5-hydroxy-2,7,15-trimethyltricyclo[8.7.0.011,15]heptadecan-14-one
CID 71180565
(8R,9S,10R,13S,14S)-1,13-dimethyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 70167829
(1S,5S,13R)-5-methyltetracyclo[11.4.1.02,10.05,9]octadec-16-ene-6,15-dione
CID 11673656
(1R,2S,8R,11R,12S,16S)-16-methyltetracyclo[9.7.0.02,8.012,16]octadecane-6,15-dione
CID 166042235
(8R,9R,10S,13S)-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-dione;molecular hydrogen
CID 145130065
3-(methoxymethyl)-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 142612967
ethane;13-methyl-3-methylidene-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 155752586
(1R,2S,6Z,10R,11S,15S)-2,15-dimethyltricyclo[8.7.0.011,15]heptadec-6-ene-5,14-dione
CID 102029898

Frequently Asked Questions

What is the IUPAC name of (2S,3R,5S,8R,10R,13S)-2,3,13-trimethyl-5-prop-2-enyl-1,2,3,4,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one?
The IUPAC name of (2S,3R,5S,8R,10R,13S)-2,3,13-trimethyl-5-prop-2-enyl-1,2,3,4,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one (CID 155359271) is (2S,3R,5S,8R,10R,13S)-2,3,13-trimethyl-5-prop-2-enyl-1,2,3,4,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (2S,3R,5S,8R,10R,13S)-2,3,13-trimethyl-5-prop-2-enyl-1,2,3,4,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one?
The canonical SMILES for (2S,3R,5S,8R,10R,13S)-2,3,13-trimethyl-5-prop-2-enyl-1,2,3,4,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one is C=CC[C@]12CC[C@@H]3C(CC[C@]4(C)C(=O)CCC34)[C@H]1C[C@H](C)[C@H](C)C2.
What is the InChIKey of (2S,3R,5S,8R,10R,13S)-2,3,13-trimethyl-5-prop-2-enyl-1,2,3,4,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one?
The InChIKey is JCHWVCWGZITGRZ-KOCJRXNVSA-N. The full InChI is InChI=1S/C23H36O/c1-5-10-23-12-9-17-18(20(23)13-15(2)16(3)14-23)8-11-22(4)19(17)6-7-21(22)24/h5,15-20H,1,6-14H2,2-4H3/t15-,16+,17+,18?,19?,20+,22-,23+/m0/s1.
What are the key properties of (2S,3R,5S,8R,10R,13S)-2,3,13-trimethyl-5-prop-2-enyl-1,2,3,4,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one?
(2S,3R,5S,8R,10R,13S)-2,3,13-trimethyl-5-prop-2-enyl-1,2,3,4,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one has a molecular weight of 328.54 g/mol, XLogP of 6.04, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,5S,8R,10R,13S)-2,3,13-trimethyl-5-prop-2-enyl-1,2,3,4,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 155359271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).