(2S,5R,8S,9R,10S,14R)-17-[(1R,3R)-1-hydroxy-1-[(2R,3R)-3-[(1R,2R)-2-(3-hydroxyphenyl)cyclopentyl]-3-methyloxiran-2-yl]hexan-3-yl]-2-(3-hydroxyphenyl)-4,4,8,10,14-pentamethyl-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione

C48H64O6 — CID 162882374

IUPAC(2S,5R,8S,9R,10S,14R)-17-[(1R,3R)-1-hydroxy-1-[(2R,3R)-3-[(1R,2R)-2-(3-hydroxyphenyl)cyclopentyl]-3-methyloxiran-2-yl]hexan-3-yl]-2-(3-hydroxyphenyl)-4,4,8,10,14-pentamethyl-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione
SMILESCCC[C@H](C[C@@H](O)[C@H]1O[C@]1(C)[C@@H]1CCC[C@H]1c1cccc(O)c1)C1=C2CC[C@@H]3[C@]4(C)C[C@@H](c5cccc(O)c5)C(=O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@]2(C)CC1=O
InChIInChI=1S/C48H64O6/c1-8-12-30(25-37(51)43-48(7,54-43)35-18-11-17-33(35)28-13-9-15-31(49)23-28)41-36-19-20-40-45(4)26-34(29-14-10-16-32(50)24-29)42(53)44(2,3)39(45)21-22-46(40,5)47(36,6)27-38(41)52/h9-10,13-16,23-24,30,33-35,37,39-40,43,49-51H,8,11-12,17-22,25-27H2,1-7H3/t30-,33+,34+,35-,37-,39+,40-,43-,45-,46+,47+,48-/m1/s1
InChIKeyBYTQGGVAWSUKEN-CUWGLLHYSA-N
MW737.03 g/mol
LogP10.20
Rot. Bonds9

About (2S,5R,8S,9R,10S,14R)-17-[(1R,3R)-1-hydroxy-1-[(2R,3R)-3-[(1R,2R)-2-(3-hydroxyphenyl)cyclopentyl]-3-methyloxiran-2-yl]hexan-3-yl]-2-(3-hydroxyphenyl)-4,4,8,10,14-pentamethyl-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione

(2S,5R,8S,9R,10S,14R)-17-[(1R,3R)-1-hydroxy-1-[(2R,3R)-3-[(1R,2R)-2-(3-hydroxyphenyl)cyclopentyl]-3-methyloxiran-2-yl]hexan-3-yl]-2-(3-hydroxyphenyl)-4,4,8,10,14-pentamethyl-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione (PubChem CID 162882374) has the molecular formula C48H64O6 and a molecular weight of 737.03 g/mol. Its IUPAC name is (2S,5R,8S,9R,10S,14R)-17-[(1R,3R)-1-hydroxy-1-[(2R,3R)-3-[(1R,2R)-2-(3-hydroxyphenyl)cyclopentyl]-3-methyloxiran-2-yl]hexan-3-yl]-2-(3-hydroxyphenyl)-4,4,8,10,14-pentamethyl-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione.

Molecular Properties

Compound Name(2S,5R,8S,9R,10S,14R)-17-[(1R,3R)-1-hydroxy-1-[(2R,3R)-3-[(1R,2R)-2-(3-hydroxyphenyl)cyclopentyl]-3-methyloxiran-2-yl]hexan-3-yl]-2-(3-hydroxyphenyl)-4,4,8,10,14-pentamethyl-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione
PubChem CID162882374
Molecular FormulaC48H64O6
Molecular Weight737.03 g/mol
Exact Mass736.47
IUPAC Name(2S,5R,8S,9R,10S,14R)-17-[(1R,3R)-1-hydroxy-1-[(2R,3R)-3-[(1R,2R)-2-(3-hydroxyphenyl)cyclopentyl]-3-methyloxiran-2-yl]hexan-3-yl]-2-(3-hydroxyphenyl)-4,4,8,10,14-pentamethyl-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione
SMILESCCC[C@H](C[C@@H](O)[C@H]1O[C@]1(C)[C@@H]1CCC[C@H]1c1cccc(O)c1)C1=C2CC[C@@H]3[C@]4(C)C[C@@H](c5cccc(O)c5)C(=O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@]2(C)CC1=O
InChIInChI=1S/C48H64O6/c1-8-12-30(25-37(51)43-48(7,54-43)35-18-11-17-33(35)28-13-9-15-31(49)23-28)41-36-19-20-40-45(4)26-34(29-14-10-16-32(50)24-29)42(53)44(2,3)39(45)21-22-46(40,5)47(36,6)27-38(41)52/h9-10,13-16,23-24,30,33-35,37,39-40,43,49-51H,8,11-12,17-22,25-27H2,1-7H3/t30-,33+,34+,35-,37-,39+,40-,43-,45-,46+,47+,48-/m1/s1
InChIKeyBYTQGGVAWSUKEN-CUWGLLHYSA-N
XLogP10.20
TPSA107.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.03
LogP ≤ 510.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (2S,5R,8S,9R,10S,14R)-17-[(1R,3R)-1-hydroxy-1-[(2R,3R)-3-[(1R,2R)-2-(3-hydroxyphenyl)cyclopentyl]-3-methyloxiran-2-yl]hexan-3-yl]-2-(3-hydroxyphenyl)-4,4,8,10,14-pentamethyl-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione with MolForge

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Related Compounds

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(8R,9S,10R,13S,14S,17S)-17-acetyl-17-[(8R,9S,13S,14S,17R)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl]-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
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CID 9960082
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CID 66978539
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(8R,9S,10R,13S,14S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
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CID 117592930

Frequently Asked Questions

What is the IUPAC name of (2S,5R,8S,9R,10S,14R)-17-[(1R,3R)-1-hydroxy-1-[(2R,3R)-3-[(1R,2R)-2-(3-hydroxyphenyl)cyclopentyl]-3-methyloxiran-2-yl]hexan-3-yl]-2-(3-hydroxyphenyl)-4,4,8,10,14-pentamethyl-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione?
The IUPAC name of (2S,5R,8S,9R,10S,14R)-17-[(1R,3R)-1-hydroxy-1-[(2R,3R)-3-[(1R,2R)-2-(3-hydroxyphenyl)cyclopentyl]-3-methyloxiran-2-yl]hexan-3-yl]-2-(3-hydroxyphenyl)-4,4,8,10,14-pentamethyl-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione (CID 162882374) is (2S,5R,8S,9R,10S,14R)-17-[(1R,3R)-1-hydroxy-1-[(2R,3R)-3-[(1R,2R)-2-(3-hydroxyphenyl)cyclopentyl]-3-methyloxiran-2-yl]hexan-3-yl]-2-(3-hydroxyphenyl)-4,4,8,10,14-pentamethyl-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione.
What is the SMILES notation for (2S,5R,8S,9R,10S,14R)-17-[(1R,3R)-1-hydroxy-1-[(2R,3R)-3-[(1R,2R)-2-(3-hydroxyphenyl)cyclopentyl]-3-methyloxiran-2-yl]hexan-3-yl]-2-(3-hydroxyphenyl)-4,4,8,10,14-pentamethyl-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione?
The canonical SMILES for (2S,5R,8S,9R,10S,14R)-17-[(1R,3R)-1-hydroxy-1-[(2R,3R)-3-[(1R,2R)-2-(3-hydroxyphenyl)cyclopentyl]-3-methyloxiran-2-yl]hexan-3-yl]-2-(3-hydroxyphenyl)-4,4,8,10,14-pentamethyl-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione is CCC[C@H](C[C@@H](O)[C@H]1O[C@]1(C)[C@@H]1CCC[C@H]1c1cccc(O)c1)C1=C2CC[C@@H]3[C@]4(C)C[C@@H](c5cccc(O)c5)C(=O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@]2(C)CC1=O.
What is the InChIKey of (2S,5R,8S,9R,10S,14R)-17-[(1R,3R)-1-hydroxy-1-[(2R,3R)-3-[(1R,2R)-2-(3-hydroxyphenyl)cyclopentyl]-3-methyloxiran-2-yl]hexan-3-yl]-2-(3-hydroxyphenyl)-4,4,8,10,14-pentamethyl-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione?
The InChIKey is BYTQGGVAWSUKEN-CUWGLLHYSA-N. The full InChI is InChI=1S/C48H64O6/c1-8-12-30(25-37(51)43-48(7,54-43)35-18-11-17-33(35)28-13-9-15-31(49)23-28)41-36-19-20-40-45(4)26-34(29-14-10-16-32(50)24-29)42(53)44(2,3)39(45)21-22-46(40,5)47(36,6)27-38(41)52/h9-10,13-16,23-24,30,33-35,37,39-40,43,49-51H,8,11-12,17-22,25-27H2,1-7H3/t30-,33+,34+,35-,37-,39+,40-,43-,45-,46+,47+,48-/m1/s1.
What are the key properties of (2S,5R,8S,9R,10S,14R)-17-[(1R,3R)-1-hydroxy-1-[(2R,3R)-3-[(1R,2R)-2-(3-hydroxyphenyl)cyclopentyl]-3-methyloxiran-2-yl]hexan-3-yl]-2-(3-hydroxyphenyl)-4,4,8,10,14-pentamethyl-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione?
(2S,5R,8S,9R,10S,14R)-17-[(1R,3R)-1-hydroxy-1-[(2R,3R)-3-[(1R,2R)-2-(3-hydroxyphenyl)cyclopentyl]-3-methyloxiran-2-yl]hexan-3-yl]-2-(3-hydroxyphenyl)-4,4,8,10,14-pentamethyl-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione has a molecular weight of 737.03 g/mol, XLogP of 10.20, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,8S,9R,10S,14R)-17-[(1R,3R)-1-hydroxy-1-[(2R,3R)-3-[(1R,2R)-2-(3-hydroxyphenyl)cyclopentyl]-3-methyloxiran-2-yl]hexan-3-yl]-2-(3-hydroxyphenyl)-4,4,8,10,14-pentamethyl-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione is sourced from PubChem (CID 162882374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).