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

C28H47NO3 — CID 162884845

IUPAC(3S,8R,9S,10R,13R,14S,16S,17R)-17-[(1S)-1-[(2S,5S)-1,5-dimethylpiperidin-2-yl]ethyl]-13-(hydroxymethyl)-10-methyl-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@]23CO)N(C)C1
InChIInChI=1S/C28H47NO3/c1-17-5-8-24(29(4)15-17)18(2)26-25(32)14-23-21-7-6-19-13-20(31)9-11-27(19,3)22(21)10-12-28(23,26)16-30/h6,17-18,20-26,30-32H,5,7-16H2,1-4H3/t17-,18+,20-,21+,22-,23-,24-,25-,26-,27-,28+/m0/s1
InChIKeySTCDFEAJLQERQV-JUQHDLOCSA-N
MW445.69 g/mol
LogP4.24
Rot. Bonds3

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

(3S,8R,9S,10R,13R,14S,16S,17R)-17-[(1S)-1-[(2S,5S)-1,5-dimethylpiperidin-2-yl]ethyl]-13-(hydroxymethyl)-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol (PubChem CID 162884845) has the molecular formula C28H47NO3 and a molecular weight of 445.69 g/mol. Its IUPAC name is (3S,8R,9S,10R,13R,14S,16S,17R)-17-[(1S)-1-[(2S,5S)-1,5-dimethylpiperidin-2-yl]ethyl]-13-(hydroxymethyl)-10-methyl-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,13R,14S,16S,17R)-17-[(1S)-1-[(2S,5S)-1,5-dimethylpiperidin-2-yl]ethyl]-13-(hydroxymethyl)-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol
PubChem CID162884845
Molecular FormulaC28H47NO3
Molecular Weight445.69 g/mol
Exact Mass445.36
IUPAC Name(3S,8R,9S,10R,13R,14S,16S,17R)-17-[(1S)-1-[(2S,5S)-1,5-dimethylpiperidin-2-yl]ethyl]-13-(hydroxymethyl)-10-methyl-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@]23CO)N(C)C1
InChIInChI=1S/C28H47NO3/c1-17-5-8-24(29(4)15-17)18(2)26-25(32)14-23-21-7-6-19-13-20(31)9-11-27(19,3)22(21)10-12-28(23,26)16-30/h6,17-18,20-26,30-32H,5,7-16H2,1-4H3/t17-,18+,20-,21+,22-,23-,24-,25-,26-,27-,28+/m0/s1
InChIKeySTCDFEAJLQERQV-JUQHDLOCSA-N
XLogP4.24
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.69
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,2R,6S,9S,10S,11S,14R,15R,20S,23R,24R)-6,23-dimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-17-ene-10,20-diol
CID 162928076
(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,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
(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,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
(3S,10R,13S)-10,13-dimethyl-17-propan-2-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 54483340
10,13-dimethyl-17-(3-methylbutyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 134455184
(1S,2R,7S,10R,11R,14S,15S,16S,17R,20S,23R)-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-en-7-ol
CID 638273
(1S,2S,10R,11S,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-en-7-ol
CID 20849218
(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

Frequently Asked Questions

What is the IUPAC name of (3S,8R,9S,10R,13R,14S,16S,17R)-17-[(1S)-1-[(2S,5S)-1,5-dimethylpiperidin-2-yl]ethyl]-13-(hydroxymethyl)-10-methyl-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,13R,14S,16S,17R)-17-[(1S)-1-[(2S,5S)-1,5-dimethylpiperidin-2-yl]ethyl]-13-(hydroxymethyl)-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol (CID 162884845) is (3S,8R,9S,10R,13R,14S,16S,17R)-17-[(1S)-1-[(2S,5S)-1,5-dimethylpiperidin-2-yl]ethyl]-13-(hydroxymethyl)-10-methyl-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,13R,14S,16S,17R)-17-[(1S)-1-[(2S,5S)-1,5-dimethylpiperidin-2-yl]ethyl]-13-(hydroxymethyl)-10-methyl-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,13R,14S,16S,17R)-17-[(1S)-1-[(2S,5S)-1,5-dimethylpiperidin-2-yl]ethyl]-13-(hydroxymethyl)-10-methyl-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@]23CO)N(C)C1.
What is the InChIKey of (3S,8R,9S,10R,13R,14S,16S,17R)-17-[(1S)-1-[(2S,5S)-1,5-dimethylpiperidin-2-yl]ethyl]-13-(hydroxymethyl)-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol?
The InChIKey is STCDFEAJLQERQV-JUQHDLOCSA-N. The full InChI is InChI=1S/C28H47NO3/c1-17-5-8-24(29(4)15-17)18(2)26-25(32)14-23-21-7-6-19-13-20(31)9-11-27(19,3)22(21)10-12-28(23,26)16-30/h6,17-18,20-26,30-32H,5,7-16H2,1-4H3/t17-,18+,20-,21+,22-,23-,24-,25-,26-,27-,28+/m0/s1.
What are the key properties of (3S,8R,9S,10R,13R,14S,16S,17R)-17-[(1S)-1-[(2S,5S)-1,5-dimethylpiperidin-2-yl]ethyl]-13-(hydroxymethyl)-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol?
(3S,8R,9S,10R,13R,14S,16S,17R)-17-[(1S)-1-[(2S,5S)-1,5-dimethylpiperidin-2-yl]ethyl]-13-(hydroxymethyl)-10-methyl-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 445.69 g/mol, XLogP of 4.24, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8R,9S,10R,13R,14S,16S,17R)-17-[(1S)-1-[(2S,5S)-1,5-dimethylpiperidin-2-yl]ethyl]-13-(hydroxymethyl)-10-methyl-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 162884845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).