(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

C26H43NO2 — CID 163136084

IUPAC(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
SMILESC[C@@H]([C@@H]1[C@@H](O)C[C@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)[C@@H]1CCCCN1
InChIInChI=1S/C26H43NO2/c1-16(22-6-4-5-13-27-22)24-23(29)15-21-19-8-7-17-14-18(28)9-11-25(17,2)20(19)10-12-26(21,24)3/h7,16,18-24,27-29H,4-6,8-15H2,1-3H3/t16-,18+,19+,20+,21+,22+,23+,24-,25+,26+/m1/s1
InChIKeyHZPYZHNFVJNOCS-UFOOCZCGSA-N
MW401.64 g/mol
LogP4.68
Rot. Bonds2

About (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

(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 (PubChem CID 163136084) has the molecular formula C26H43NO2 and a molecular weight of 401.64 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163136084
Molecular FormulaC26H43NO2
Molecular Weight401.64 g/mol
Exact Mass401.33
IUPAC Name(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
SMILESC[C@@H]([C@@H]1[C@@H](O)C[C@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)[C@@H]1CCCCN1
InChIInChI=1S/C26H43NO2/c1-16(22-6-4-5-13-27-22)24-23(29)15-21-19-8-7-17-14-18(28)9-11-25(17,2)20(19)10-12-26(21,24)3/h7,16,18-24,27-29H,4-6,8-15H2,1-3H3/t16-,18+,19+,20+,21+,22+,23+,24-,25+,26+/m1/s1
InChIKeyHZPYZHNFVJNOCS-UFOOCZCGSA-N
XLogP4.68
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.64
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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,13S,14S,16R,17S)-10,13-dimethyl-17-[(1S)-1-(methylamino)ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol
CID 162845896
(3R,10R,13S,16S,17R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16,17-triol
CID 53481647
(3S,8R,9S,10R,13S,14S,16S,17R)-17-amino-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol
CID 24833712
(3R,8R,9S,10R,13R,14R,16S,17R)-17-amino-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol
CID 163124118
(3S,8S,9S,10R,13S,16S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol
CID 129224121
(3S,8S,9S,10R,13S,14S,16S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol
CID 57274845
(3S,8S,9S,10R,13S,14S,17R)-17-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 154271815
(3S,8S,9S,10R,13S,14S,16S,17R)-17-[(2S,6R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol
CID 169437905
(3S,8R,9S,10R,13S,14S,16S,17S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16,17-triol;sulfuric acid
CID 155342025
(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
(8R,9R,10R,13S,14S)-10,13-dimethyl-17-pyrrolidin-1-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol
CID 67024815

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]([C@@H]1[C@@H](O)C[C@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)[C@@H]1CCCCN1.
What is the InChIKey of (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?
The InChIKey is HZPYZHNFVJNOCS-UFOOCZCGSA-N. The full InChI is InChI=1S/C26H43NO2/c1-16(22-6-4-5-13-27-22)24-23(29)15-21-19-8-7-17-14-18(28)9-11-25(17,2)20(19)10-12-26(21,24)3/h7,16,18-24,27-29H,4-6,8-15H2,1-3H3/t16-,18+,19+,20+,21+,22+,23+,24-,25+,26+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 401.64 g/mol, XLogP of 4.68, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 163136084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).