(3S,8R,9S,10R,12S,13S,14R,16R,17S)-10,13-dimethyl-17-[(1S)-1-[(2S,5S)-5-methylpiperidin-2-yl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12,16-triol

C27H45NO3 — CID 163097420

IUPAC(3S,8R,9S,10R,12S,13S,14R,16R,17S)-10,13-dimethyl-17-[(1S)-1-[(2S,5S)-5-methylpiperidin-2-yl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12,16-triol
SMILESC[C@H]1CC[C@@H]([C@@H](C)[C@@H]2[C@H](O)C[C@@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@]23C)NC1
InChIInChI=1S/C27H45NO3/c1-15-5-8-22(28-14-15)16(2)25-23(30)12-21-19-7-6-17-11-18(29)9-10-26(17,3)20(19)13-24(31)27(21,25)4/h6,15-16,18-25,28-31H,5,7-14H2,1-4H3/t15-,16+,18-,19+,20-,21+,22-,23+,24-,25+,26-,27+/m0/s1
InChIKeyPXQFHWPNHJMPKN-LUTKPCGNSA-N
MW431.66 g/mol
LogP3.89
Rot. Bonds2

About (3S,8R,9S,10R,12S,13S,14R,16R,17S)-10,13-dimethyl-17-[(1S)-1-[(2S,5S)-5-methylpiperidin-2-yl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12,16-triol

(3S,8R,9S,10R,12S,13S,14R,16R,17S)-10,13-dimethyl-17-[(1S)-1-[(2S,5S)-5-methylpiperidin-2-yl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12,16-triol (PubChem CID 163097420) has the molecular formula C27H45NO3 and a molecular weight of 431.66 g/mol. Its IUPAC name is (3S,8R,9S,10R,12S,13S,14R,16R,17S)-10,13-dimethyl-17-[(1S)-1-[(2S,5S)-5-methylpiperidin-2-yl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12,16-triol.

Molecular Properties

Compound Name(3S,8R,9S,10R,12S,13S,14R,16R,17S)-10,13-dimethyl-17-[(1S)-1-[(2S,5S)-5-methylpiperidin-2-yl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12,16-triol
PubChem CID163097420
Molecular FormulaC27H45NO3
Molecular Weight431.66 g/mol
Exact Mass431.34
IUPAC Name(3S,8R,9S,10R,12S,13S,14R,16R,17S)-10,13-dimethyl-17-[(1S)-1-[(2S,5S)-5-methylpiperidin-2-yl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12,16-triol
SMILESC[C@H]1CC[C@@H]([C@@H](C)[C@@H]2[C@H](O)C[C@@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@]23C)NC1
InChIInChI=1S/C27H45NO3/c1-15-5-8-22(28-14-15)16(2)25-23(30)12-21-19-7-6-17-11-18(29)9-10-26(17,3)20(19)13-24(31)27(21,25)4/h6,15-16,18-25,28-31H,5,7-14H2,1-4H3/t15-,16+,18-,19+,20-,21+,22-,23+,24-,25+,26-,27+/m0/s1
InChIKeyPXQFHWPNHJMPKN-LUTKPCGNSA-N
XLogP3.89
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.66
LogP ≤ 53.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S,8R,9S,10R,12S,13S,14R,16R,17S)-10,13-dimethyl-17-[(1S)-1-[(2S,5S)-5-methylpiperidin-2-yl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12,16-triol with MolForge

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Related Compounds

(3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(1S)-1-[(2R,5S)-5-methylpiperidin-2-yl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 22215372
(3S,8R,9S,10R,12S,13R,14R,16R,17S)-10,13-dimethyl-17-[(1S)-1-[(3S)-3-methyl-2,3,4,5-tetrahydropyridin-6-yl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12,16-triol
CID 163038521
(8S,9R,10S,13S,14S)-10,13-dimethyl-17-[1-(5-methylpiperidin-2-yl)ethyl]-1,2,3,4,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,9,16-triol
CID 57374486
(3S,8R,9S,10R,13S,14S,16S,17S)-10,13-dimethyl-17-[(1S)-1-[(2S)-piperidin-2-yl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol
CID 163136084
(3S,8R,9S,10R,13S,14S,16S,17R)-10,13-dimethyl-17-[(1S)-1-[(2S)-piperidin-2-yl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol
CID 163136083
(3S,8S,9S,10R,12R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol
CID 124903037
(1S,2R,7S,10S,11R,13R,14S,15R,16R,17S,20R,23S)-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-ene-7,13-diol
CID 3246286
(1S,2R,7S,10R,11S,13S,14S,15R,16S,17R,20S,23S)-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-ene-7,13-diol;hydroiodide
CID 91799747
(3R,8R,9S,10R,12S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol
CID 57003854
(3S,8S,9S,10R,13S,14S,16S,17R)-17-[(1R)-1-hydroxy-1-[(5S)-5-methylpiperidin-2-yl]ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol
CID 3082947
4-[(3S,8R,9S,10R,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 166790244
(8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-[1-(5-methylpiperidin-2-yl)ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol
CID 21139944

Frequently Asked Questions

What is the IUPAC name of (3S,8R,9S,10R,12S,13S,14R,16R,17S)-10,13-dimethyl-17-[(1S)-1-[(2S,5S)-5-methylpiperidin-2-yl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12,16-triol?
The IUPAC name of (3S,8R,9S,10R,12S,13S,14R,16R,17S)-10,13-dimethyl-17-[(1S)-1-[(2S,5S)-5-methylpiperidin-2-yl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12,16-triol (CID 163097420) is (3S,8R,9S,10R,12S,13S,14R,16R,17S)-10,13-dimethyl-17-[(1S)-1-[(2S,5S)-5-methylpiperidin-2-yl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12,16-triol.
What is the SMILES notation for (3S,8R,9S,10R,12S,13S,14R,16R,17S)-10,13-dimethyl-17-[(1S)-1-[(2S,5S)-5-methylpiperidin-2-yl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12,16-triol?
The canonical SMILES for (3S,8R,9S,10R,12S,13S,14R,16R,17S)-10,13-dimethyl-17-[(1S)-1-[(2S,5S)-5-methylpiperidin-2-yl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12,16-triol is C[C@H]1CC[C@@H]([C@@H](C)[C@@H]2[C@H](O)C[C@@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@]23C)NC1.
What is the InChIKey of (3S,8R,9S,10R,12S,13S,14R,16R,17S)-10,13-dimethyl-17-[(1S)-1-[(2S,5S)-5-methylpiperidin-2-yl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12,16-triol?
The InChIKey is PXQFHWPNHJMPKN-LUTKPCGNSA-N. The full InChI is InChI=1S/C27H45NO3/c1-15-5-8-22(28-14-15)16(2)25-23(30)12-21-19-7-6-17-11-18(29)9-10-26(17,3)20(19)13-24(31)27(21,25)4/h6,15-16,18-25,28-31H,5,7-14H2,1-4H3/t15-,16+,18-,19+,20-,21+,22-,23+,24-,25+,26-,27+/m0/s1.
What are the key properties of (3S,8R,9S,10R,12S,13S,14R,16R,17S)-10,13-dimethyl-17-[(1S)-1-[(2S,5S)-5-methylpiperidin-2-yl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12,16-triol?
(3S,8R,9S,10R,12S,13S,14R,16R,17S)-10,13-dimethyl-17-[(1S)-1-[(2S,5S)-5-methylpiperidin-2-yl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12,16-triol has a molecular weight of 431.66 g/mol, XLogP of 3.89, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8R,9S,10R,12S,13S,14R,16R,17S)-10,13-dimethyl-17-[(1S)-1-[(2S,5S)-5-methylpiperidin-2-yl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12,16-triol is sourced from PubChem (CID 163097420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).