(3R,5S,8R,9S,10R,13S,14S)-5-hydroxy-10,13-dimethyl-7-methylidene-3-[(Z)-2-piperidin-4-ylethenyl]-1,2,3,4,6,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

C27H41NO2 — CID 24764811

IUPAC(3R,5S,8R,9S,10R,13S,14S)-5-hydroxy-10,13-dimethyl-7-methylidene-3-[(Z)-2-piperidin-4-ylethenyl]-1,2,3,4,6,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
SMILESC=C1C[C@@]2(O)C[C@H](/C=C\C3CCNCC3)CC[C@]2(C)[C@H]2CC[C@]3(C)C(=O)CC[C@H]3[C@H]12
InChIInChI=1S/C27H41NO2/c1-18-16-27(30)17-20(5-4-19-10-14-28-15-11-19)8-13-26(27,3)22-9-12-25(2)21(24(18)22)6-7-23(25)29/h4-5,19-22,24,28,30H,1,6-17H2,2-3H3/b5-4-/t20-,21+,22+,24+,25+,26-,27-/m1/s1
InChIKeyJXSUNUADZXACHB-ABKUXWKSSA-N
MW411.63 g/mol
LogP5.05
Rot. Bonds2

About (3R,5S,8R,9S,10R,13S,14S)-5-hydroxy-10,13-dimethyl-7-methylidene-3-[(Z)-2-piperidin-4-ylethenyl]-1,2,3,4,6,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

(3R,5S,8R,9S,10R,13S,14S)-5-hydroxy-10,13-dimethyl-7-methylidene-3-[(Z)-2-piperidin-4-ylethenyl]-1,2,3,4,6,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one (PubChem CID 24764811) has the molecular formula C27H41NO2 and a molecular weight of 411.63 g/mol. Its IUPAC name is (3R,5S,8R,9S,10R,13S,14S)-5-hydroxy-10,13-dimethyl-7-methylidene-3-[(Z)-2-piperidin-4-ylethenyl]-1,2,3,4,6,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(3R,5S,8R,9S,10R,13S,14S)-5-hydroxy-10,13-dimethyl-7-methylidene-3-[(Z)-2-piperidin-4-ylethenyl]-1,2,3,4,6,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
PubChem CID24764811
Molecular FormulaC27H41NO2
Molecular Weight411.63 g/mol
Exact Mass411.31
IUPAC Name(3R,5S,8R,9S,10R,13S,14S)-5-hydroxy-10,13-dimethyl-7-methylidene-3-[(Z)-2-piperidin-4-ylethenyl]-1,2,3,4,6,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
SMILESC=C1C[C@@]2(O)C[C@H](/C=C\C3CCNCC3)CC[C@]2(C)[C@H]2CC[C@]3(C)C(=O)CC[C@H]3[C@H]12
InChIInChI=1S/C27H41NO2/c1-18-16-27(30)17-20(5-4-19-10-14-28-15-11-19)8-13-26(27,3)22-9-12-25(2)21(24(18)22)6-7-23(25)29/h4-5,19-22,24,28,30H,1,6-17H2,2-3H3/b5-4-/t20-,21+,22+,24+,25+,26-,27-/m1/s1
InChIKeyJXSUNUADZXACHB-ABKUXWKSSA-N
XLogP5.05
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.63
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3R,5S,8R,9S,10R,13S,14S)-5-hydroxy-10,13-dimethyl-7-methylidene-3-[(Z)-2-piperidin-4-ylethenyl]-1,2,3,4,6,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one with MolForge

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Related Compounds

(3R,5S,8R,9S,10R,13S,14S)-3-[(Z)-2-(azetidin-3-yl)ethenyl]-5-hydroxy-10,13-dimethyl-7-methylidene-1,2,3,4,6,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 24764810
(5R,8R,9S,10R,13S,14S)-3-(2-aminocyclopentyl)oxyimino-5-hydroxy-10,13-dimethyl-7-methylidene-2,4,6,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 87710002
(3R,8R,9S,10R,13S,14S)-10,13-dimethyl-3-[(Z)-2-piperidin-4-ylethenyl]-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6,17-dione;formic acid
CID 69072832
(3E,5R,7R,8R,9S,10R,13S,14S)-5-hydroxy-7,10,13-trimethyl-3-[(3S)-pyrrolidin-3-yl]oxyimino-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 87654522
(5R,7R,8R,9S,10R,13S,14S)-5-hydroxy-7,10,13-trimethyl-3-[(3S)-pyrrolidin-3-yl]oxyimino-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 173128870
(3R,5R,8R,9S,10R,13S,14S)-3,5-dihydroxy-3,10,13-trimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 101488154
(3R,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-3-[2-[(3R)-pyrrolidin-3-yl]ethenyl]-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-6-carbaldehyde
CID 90736949
(3R,5R,7R,8S,9S,10R,13S,14S)-7,10,13-trimethyl-3-[(Z)-2-[(3R)-pyrrolidin-3-yl]ethenyl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-5-ol
CID 141192379
(3R,8R,9S,10S,13S,14S)-3-[(Z)-4-aminobut-1-enyl]-10,13-dimethyl-7-methylidene-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 24785115
(5R,8R,9S,10R,13S,14S)-5-hydroxy-13-methyl-10-prop-1-ynyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 67924819
(8R,9S,10R,13S,14S)-2-bromo-4,10,13-trimethyl-7-methylidene-1,2,6,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
CID 18642037
(8R,9S,10S,13S,14S)-10,13-dimethyl-7-methylidene-3-[(3S)-pyrrolidin-3-yl]oxyimino-1,2,4,5,6,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 173128805

Frequently Asked Questions

What is the IUPAC name of (3R,5S,8R,9S,10R,13S,14S)-5-hydroxy-10,13-dimethyl-7-methylidene-3-[(Z)-2-piperidin-4-ylethenyl]-1,2,3,4,6,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?
The IUPAC name of (3R,5S,8R,9S,10R,13S,14S)-5-hydroxy-10,13-dimethyl-7-methylidene-3-[(Z)-2-piperidin-4-ylethenyl]-1,2,3,4,6,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one (CID 24764811) is (3R,5S,8R,9S,10R,13S,14S)-5-hydroxy-10,13-dimethyl-7-methylidene-3-[(Z)-2-piperidin-4-ylethenyl]-1,2,3,4,6,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (3R,5S,8R,9S,10R,13S,14S)-5-hydroxy-10,13-dimethyl-7-methylidene-3-[(Z)-2-piperidin-4-ylethenyl]-1,2,3,4,6,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?
The canonical SMILES for (3R,5S,8R,9S,10R,13S,14S)-5-hydroxy-10,13-dimethyl-7-methylidene-3-[(Z)-2-piperidin-4-ylethenyl]-1,2,3,4,6,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one is C=C1C[C@@]2(O)C[C@H](/C=C\C3CCNCC3)CC[C@]2(C)[C@H]2CC[C@]3(C)C(=O)CC[C@H]3[C@H]12.
What is the InChIKey of (3R,5S,8R,9S,10R,13S,14S)-5-hydroxy-10,13-dimethyl-7-methylidene-3-[(Z)-2-piperidin-4-ylethenyl]-1,2,3,4,6,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?
The InChIKey is JXSUNUADZXACHB-ABKUXWKSSA-N. The full InChI is InChI=1S/C27H41NO2/c1-18-16-27(30)17-20(5-4-19-10-14-28-15-11-19)8-13-26(27,3)22-9-12-25(2)21(24(18)22)6-7-23(25)29/h4-5,19-22,24,28,30H,1,6-17H2,2-3H3/b5-4-/t20-,21+,22+,24+,25+,26-,27-/m1/s1.
What are the key properties of (3R,5S,8R,9S,10R,13S,14S)-5-hydroxy-10,13-dimethyl-7-methylidene-3-[(Z)-2-piperidin-4-ylethenyl]-1,2,3,4,6,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?
(3R,5S,8R,9S,10R,13S,14S)-5-hydroxy-10,13-dimethyl-7-methylidene-3-[(Z)-2-piperidin-4-ylethenyl]-1,2,3,4,6,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one has a molecular weight of 411.63 g/mol, XLogP of 5.05, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,8R,9S,10R,13S,14S)-5-hydroxy-10,13-dimethyl-7-methylidene-3-[(Z)-2-piperidin-4-ylethenyl]-1,2,3,4,6,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 24764811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).