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

C27H45NO2 — CID 15559003

IUPAC(3S,8S,9S,10R,13S,14S,16S,17R)-10,13-dimethyl-17-[(1S)-1-[(2S,5R)-5-methylpiperidin-2-yl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol
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]4CC[C@]23C)NC1
InChIInChI=1S/C27H45NO2/c1-16-5-8-23(28-15-16)17(2)25-24(30)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h6,16-17,19-25,28-30H,5,7-15H2,1-4H3/t16-,17-,19+,20-,21+,22+,23+,24+,25+,26+,27+/m1/s1
InChIKeyIRRHFODGOMSPEE-XPMUQOCRSA-N
MW415.66 g/mol
LogP4.92
Rot. Bonds2

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

(3S,8S,9S,10R,13S,14S,16S,17R)-10,13-dimethyl-17-[(1S)-1-[(2S,5R)-5-methylpiperidin-2-yl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol (PubChem CID 15559003) has the molecular formula C27H45NO2 and a molecular weight of 415.66 g/mol. Its IUPAC name is (3S,8S,9S,10R,13S,14S,16S,17R)-10,13-dimethyl-17-[(1S)-1-[(2S,5R)-5-methylpiperidin-2-yl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol.

Molecular Properties

Compound Name(3S,8S,9S,10R,13S,14S,16S,17R)-10,13-dimethyl-17-[(1S)-1-[(2S,5R)-5-methylpiperidin-2-yl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol
PubChem CID15559003
Molecular FormulaC27H45NO2
Molecular Weight415.66 g/mol
Exact Mass415.35
IUPAC Name(3S,8S,9S,10R,13S,14S,16S,17R)-10,13-dimethyl-17-[(1S)-1-[(2S,5R)-5-methylpiperidin-2-yl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol
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]4CC[C@]23C)NC1
InChIInChI=1S/C27H45NO2/c1-16-5-8-23(28-15-16)17(2)25-24(30)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h6,16-17,19-25,28-30H,5,7-15H2,1-4H3/t16-,17-,19+,20-,21+,22+,23+,24+,25+,26+,27+/m1/s1
InChIKeyIRRHFODGOMSPEE-XPMUQOCRSA-N
XLogP4.92
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.66
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

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CID 71454429
(3S,8S,9R,10R,11R,13R,14S,17R)-4,4,9,13,14-pentamethyl-17-[(2R)-5-(propylamino)pentan-2-yl]-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-diol
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Frequently Asked Questions

What is the IUPAC name of (3S,8S,9S,10R,13S,14S,16S,17R)-10,13-dimethyl-17-[(1S)-1-[(2S,5R)-5-methylpiperidin-2-yl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol?
The IUPAC name of (3S,8S,9S,10R,13S,14S,16S,17R)-10,13-dimethyl-17-[(1S)-1-[(2S,5R)-5-methylpiperidin-2-yl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol (CID 15559003) is (3S,8S,9S,10R,13S,14S,16S,17R)-10,13-dimethyl-17-[(1S)-1-[(2S,5R)-5-methylpiperidin-2-yl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol.
What is the SMILES notation for (3S,8S,9S,10R,13S,14S,16S,17R)-10,13-dimethyl-17-[(1S)-1-[(2S,5R)-5-methylpiperidin-2-yl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol?
The canonical SMILES for (3S,8S,9S,10R,13S,14S,16S,17R)-10,13-dimethyl-17-[(1S)-1-[(2S,5R)-5-methylpiperidin-2-yl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol 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]4CC[C@]23C)NC1.
What is the InChIKey of (3S,8S,9S,10R,13S,14S,16S,17R)-10,13-dimethyl-17-[(1S)-1-[(2S,5R)-5-methylpiperidin-2-yl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol?
The InChIKey is IRRHFODGOMSPEE-XPMUQOCRSA-N. The full InChI is InChI=1S/C27H45NO2/c1-16-5-8-23(28-15-16)17(2)25-24(30)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h6,16-17,19-25,28-30H,5,7-15H2,1-4H3/t16-,17-,19+,20-,21+,22+,23+,24+,25+,26+,27+/m1/s1.
What are the key properties of (3S,8S,9S,10R,13S,14S,16S,17R)-10,13-dimethyl-17-[(1S)-1-[(2S,5R)-5-methylpiperidin-2-yl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol?
(3S,8S,9S,10R,13S,14S,16S,17R)-10,13-dimethyl-17-[(1S)-1-[(2S,5R)-5-methylpiperidin-2-yl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol has a molecular weight of 415.66 g/mol, XLogP of 4.92, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8S,9S,10R,13S,14S,16S,17R)-10,13-dimethyl-17-[(1S)-1-[(2S,5R)-5-methylpiperidin-2-yl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol is sourced from PubChem (CID 15559003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).