(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

C27H45NO3 — CID 3082947

IUPAC(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
SMILESC[C@H]1CCC([C@](C)(O)[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@@]32C)NC1
InChIInChI=1S/C27H45NO3/c1-16-5-8-23(28-15-16)27(4,31)24-22(30)14-21-19-7-6-17-13-18(29)9-11-25(17,2)20(19)10-12-26(21,24)3/h6,16,18-24,28-31H,5,7-15H2,1-4H3/t16-,18-,19+,20-,21-,22-,23?,24-,25-,26-,27-/m0/s1
InChIKeyBMGBVZMEIAHUFA-CUAWSUMVSA-N
MW431.66 g/mol
LogP4.04
Rot. Bonds2

About (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

(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 (PubChem CID 3082947) has the molecular formula C27H45NO3 and a molecular weight of 431.66 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID3082947
Molecular FormulaC27H45NO3
Molecular Weight431.66 g/mol
Exact Mass431.34
IUPAC Name(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
SMILESC[C@H]1CCC([C@](C)(O)[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@@]32C)NC1
InChIInChI=1S/C27H45NO3/c1-16-5-8-23(28-15-16)27(4,31)24-22(30)14-21-19-7-6-17-13-18(29)9-11-25(17,2)20(19)10-12-26(21,24)3/h6,16,18-24,28-31H,5,7-15H2,1-4H3/t16-,18-,19+,20-,21-,22-,23?,24-,25-,26-,27-/m0/s1
InChIKeyBMGBVZMEIAHUFA-CUAWSUMVSA-N
XLogP4.04
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 ≤ 54.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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,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
(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-ol
CID 99565786
(9S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-ol
CID 5321385
(1S,2R,4S,5'R,6R,7S,8S,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-ol
CID 162857934
(1S,2R,4R,5'R,6R,7S,8R,9R,12S,13S,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-ol
CID 162857928
(1S,2S,4S,6R,7S,8R,9S,13R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-ol
CID 126961509
(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)-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
(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-ol;hydrochloride
CID 23615965

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H]1CCC([C@](C)(O)[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@@]32C)NC1.
What is the InChIKey of (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?
The InChIKey is BMGBVZMEIAHUFA-CUAWSUMVSA-N. The full InChI is InChI=1S/C27H45NO3/c1-16-5-8-23(28-15-16)27(4,31)24-22(30)14-21-19-7-6-17-13-18(29)9-11-25(17,2)20(19)10-12-26(21,24)3/h6,16,18-24,28-31H,5,7-15H2,1-4H3/t16-,18-,19+,20-,21-,22-,23?,24-,25-,26-,27-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 431.66 g/mol, XLogP of 4.04, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 3082947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).