(3R,5S,7R,8R,9R,10S,13R,14S,17R)-17-[(2R)-5-hydroxypentan-2-yl]-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-3,7-diol

C23H40O3 — CID 57327651

IUPAC(3R,5S,7R,8R,9R,10S,13R,14S,17R)-17-[(2R)-5-hydroxypentan-2-yl]-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-3,7-diol
SMILESC[C@H](CCCO)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@H]1CC[C@@H](O)C[C@H]1C[C@H]3O
InChIInChI=1S/C23H40O3/c1-14(4-3-11-24)19-7-8-20-22-18(9-10-23(19,20)2)17-6-5-16(25)12-15(17)13-21(22)26/h14-22,24-26H,3-13H2,1-2H3/t14-,15+,16-,17+,18-,19-,20+,21-,22-,23-/m1/s1
InChIKeyPEHGNAGZZJBMNI-GZBVFPPBSA-N
MW364.57 g/mol
LogP4.00
Rot. Bonds4

About (3R,5S,7R,8R,9R,10S,13R,14S,17R)-17-[(2R)-5-hydroxypentan-2-yl]-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-3,7-diol

(3R,5S,7R,8R,9R,10S,13R,14S,17R)-17-[(2R)-5-hydroxypentan-2-yl]-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-3,7-diol (PubChem CID 57327651) has the molecular formula C23H40O3 and a molecular weight of 364.57 g/mol. Its IUPAC name is (3R,5S,7R,8R,9R,10S,13R,14S,17R)-17-[(2R)-5-hydroxypentan-2-yl]-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-3,7-diol.

Molecular Properties

Compound Name(3R,5S,7R,8R,9R,10S,13R,14S,17R)-17-[(2R)-5-hydroxypentan-2-yl]-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-3,7-diol
PubChem CID57327651
Molecular FormulaC23H40O3
Molecular Weight364.57 g/mol
Exact Mass364.30
IUPAC Name(3R,5S,7R,8R,9R,10S,13R,14S,17R)-17-[(2R)-5-hydroxypentan-2-yl]-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-3,7-diol
SMILESC[C@H](CCCO)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@H]1CC[C@@H](O)C[C@H]1C[C@H]3O
InChIInChI=1S/C23H40O3/c1-14(4-3-11-24)19-7-8-20-22-18(9-10-23(19,20)2)17-6-5-16(25)12-15(17)13-21(22)26/h14-22,24-26H,3-13H2,1-2H3/t14-,15+,16-,17+,18-,19-,20+,21-,22-,23-/m1/s1
InChIKeyPEHGNAGZZJBMNI-GZBVFPPBSA-N
XLogP4.00
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.57
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (3R,5S,7R,8R,9R,10S,13R,14S,17R)-17-[(2R)-5-hydroxypentan-2-yl]-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-3,7-diol with MolForge

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Related Compounds

(3R,5R,8R,9S,10S,13S,14R,17S)-17-[(2R)-5-hydroxypentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 125029275
17-(5-hydroxypentan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 4530977
(5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-hydroxypentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol
CID 142797493
(3R,5S,6R,10S,13R)-6-ethyl-17-[(2R)-5-hydroxypentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
CID 161157528
(3R,5S,6R,7S,8S,9S,10S,13R,14S,17R)-6-ethyl-17-[(2R)-5-hydroxypentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
CID 129315285
(3R,6R,7R,9S,10R,14S,17R)-6-ethyl-17-[(2R)-5-hydroxypentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
CID 121369085
(3S,5S,6R,7S,10S,17R)-6-ethyl-17-[(2R)-5-hydroxypentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
CID 118549196
(3S,5S,6R,10S,13R,17R)-6-ethyl-17-[(2R)-5-hydroxypentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 118549246
(8R,10S)-17-[(2R)-5-(4,4-difluoro-1-hydroxycyclohexyl)pentan-2-yl]-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-ol
CID 134451959
(3S,5R,7R,8R,9S,10S,13R,14S,17R)-17-[(2R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
CID 5284190
(5S,7R,10S,13R)-17-(7-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
CID 168842001
(3R,5R,7R,10S,12S,13R,14S,17R)-17-[(2R)-5-hydroxypentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol
CID 45040214

Frequently Asked Questions

What is the IUPAC name of (3R,5S,7R,8R,9R,10S,13R,14S,17R)-17-[(2R)-5-hydroxypentan-2-yl]-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-3,7-diol?
The IUPAC name of (3R,5S,7R,8R,9R,10S,13R,14S,17R)-17-[(2R)-5-hydroxypentan-2-yl]-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-3,7-diol (CID 57327651) is (3R,5S,7R,8R,9R,10S,13R,14S,17R)-17-[(2R)-5-hydroxypentan-2-yl]-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-3,7-diol.
What is the SMILES notation for (3R,5S,7R,8R,9R,10S,13R,14S,17R)-17-[(2R)-5-hydroxypentan-2-yl]-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-3,7-diol?
The canonical SMILES for (3R,5S,7R,8R,9R,10S,13R,14S,17R)-17-[(2R)-5-hydroxypentan-2-yl]-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-3,7-diol is C[C@H](CCCO)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@H]1CC[C@@H](O)C[C@H]1C[C@H]3O.
What is the InChIKey of (3R,5S,7R,8R,9R,10S,13R,14S,17R)-17-[(2R)-5-hydroxypentan-2-yl]-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-3,7-diol?
The InChIKey is PEHGNAGZZJBMNI-GZBVFPPBSA-N. The full InChI is InChI=1S/C23H40O3/c1-14(4-3-11-24)19-7-8-20-22-18(9-10-23(19,20)2)17-6-5-16(25)12-15(17)13-21(22)26/h14-22,24-26H,3-13H2,1-2H3/t14-,15+,16-,17+,18-,19-,20+,21-,22-,23-/m1/s1.
What are the key properties of (3R,5S,7R,8R,9R,10S,13R,14S,17R)-17-[(2R)-5-hydroxypentan-2-yl]-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-3,7-diol?
(3R,5S,7R,8R,9R,10S,13R,14S,17R)-17-[(2R)-5-hydroxypentan-2-yl]-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-3,7-diol has a molecular weight of 364.57 g/mol, XLogP of 4.00, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,7R,8R,9R,10S,13R,14S,17R)-17-[(2R)-5-hydroxypentan-2-yl]-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-3,7-diol is sourced from PubChem (CID 57327651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).