(10R,13R,14S,15S,17R)-17-acetyl-14-hydroxy-10,13-dimethyl-15-[(2R,3S,5S)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one

C27H40O10 — CID 162817526

IUPAC(10R,13R,14S,15S,17R)-17-acetyl-14-hydroxy-10,13-dimethyl-15-[(2R,3S,5S)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESCC(=O)[C@@H]1C[C@H](O[C@]2(O)OC(CO)[C@@H](O)C(O)[C@@H]2O)[C@]2(O)C3CCC4=CC(=O)CC[C@]4(C)C3CC[C@]12C
InChIInChI=1S/C27H40O10/c1-13(29)18-11-20(37-27(35)23(33)22(32)21(31)19(12-28)36-27)26(34)17-5-4-14-10-15(30)6-8-24(14,2)16(17)7-9-25(18,26)3/h10,16-23,28,31-35H,4-9,11-12H2,1-3H3/t16?,17?,18-,19?,20-,21+,22?,23-,24-,25+,26+,27+/m0/s1
InChIKeyNKFSYIXIONAVQO-CYWSJJAVSA-N
MW524.61 g/mol
LogP-0.05
Rot. Bonds4

About (10R,13R,14S,15S,17R)-17-acetyl-14-hydroxy-10,13-dimethyl-15-[(2R,3S,5S)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one

(10R,13R,14S,15S,17R)-17-acetyl-14-hydroxy-10,13-dimethyl-15-[(2R,3S,5S)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 162817526) has the molecular formula C27H40O10 and a molecular weight of 524.61 g/mol. Its IUPAC name is (10R,13R,14S,15S,17R)-17-acetyl-14-hydroxy-10,13-dimethyl-15-[(2R,3S,5S)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(10R,13R,14S,15S,17R)-17-acetyl-14-hydroxy-10,13-dimethyl-15-[(2R,3S,5S)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
PubChem CID162817526
Molecular FormulaC27H40O10
Molecular Weight524.61 g/mol
Exact Mass524.26
IUPAC Name(10R,13R,14S,15S,17R)-17-acetyl-14-hydroxy-10,13-dimethyl-15-[(2R,3S,5S)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESCC(=O)[C@@H]1C[C@H](O[C@]2(O)OC(CO)[C@@H](O)C(O)[C@@H]2O)[C@]2(O)C3CCC4=CC(=O)CC[C@]4(C)C3CC[C@]12C
InChIInChI=1S/C27H40O10/c1-13(29)18-11-20(37-27(35)23(33)22(32)21(31)19(12-28)36-27)26(34)17-5-4-14-10-15(30)6-8-24(14,2)16(17)7-9-25(18,26)3/h10,16-23,28,31-35H,4-9,11-12H2,1-3H3/t16?,17?,18-,19?,20-,21+,22?,23-,24-,25+,26+,27+/m0/s1
InChIKeyNKFSYIXIONAVQO-CYWSJJAVSA-N
XLogP-0.05
TPSA173.98 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.61
LogP ≤ 5-0.05
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (10R,13R,14S,15S,17R)-17-acetyl-14-hydroxy-10,13-dimethyl-15-[(2R,3S,5S)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

14-hydroxy-10,13-dimethyl-17-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 162914209
15-acetyl-18-ethyl-10,14-dimethyl-17,19-dioxapentacyclo[14.3.1.01,14.02,11.05,10]icos-5-en-7-one
CID 4303620
(8S,9S,10R,13R,14S,17S)-17-acetyl-13-(3-hydroxypropyl)-10-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 69121351
(8R,9R,10S,13S,14S,17R)-17-acetyl-17-(2-hydroxyethoxy)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 91530717
(8R,9S,10R,13S,14R,17S)-14-amino-17-methoxy-10,13-dimethyl-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 129199662
(9S,11R,13R,14R,17S)-17-acetyl-11,14-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 70987738
17-hydroxy-17-(2-hydroxyethyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 53461854
[2-[(8S,9R,10R,13R,14R,17S)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 124896985
(2'R,8R,9S,10R,13S,14S,17R)-2'-hydroxy-10,13-dimethylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,1'-cyclopropane]-3-one
CID 10448380
(8S,9R,10S,13S,14R,17R)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 7059605
(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 163196495
(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 5994

Frequently Asked Questions

What is the IUPAC name of (10R,13R,14S,15S,17R)-17-acetyl-14-hydroxy-10,13-dimethyl-15-[(2R,3S,5S)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (10R,13R,14S,15S,17R)-17-acetyl-14-hydroxy-10,13-dimethyl-15-[(2R,3S,5S)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one (CID 162817526) is (10R,13R,14S,15S,17R)-17-acetyl-14-hydroxy-10,13-dimethyl-15-[(2R,3S,5S)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (10R,13R,14S,15S,17R)-17-acetyl-14-hydroxy-10,13-dimethyl-15-[(2R,3S,5S)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (10R,13R,14S,15S,17R)-17-acetyl-14-hydroxy-10,13-dimethyl-15-[(2R,3S,5S)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one is CC(=O)[C@@H]1C[C@H](O[C@]2(O)OC(CO)[C@@H](O)C(O)[C@@H]2O)[C@]2(O)C3CCC4=CC(=O)CC[C@]4(C)C3CC[C@]12C.
What is the InChIKey of (10R,13R,14S,15S,17R)-17-acetyl-14-hydroxy-10,13-dimethyl-15-[(2R,3S,5S)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The InChIKey is NKFSYIXIONAVQO-CYWSJJAVSA-N. The full InChI is InChI=1S/C27H40O10/c1-13(29)18-11-20(37-27(35)23(33)22(32)21(31)19(12-28)36-27)26(34)17-5-4-14-10-15(30)6-8-24(14,2)16(17)7-9-25(18,26)3/h10,16-23,28,31-35H,4-9,11-12H2,1-3H3/t16?,17?,18-,19?,20-,21+,22?,23-,24-,25+,26+,27+/m0/s1.
What are the key properties of (10R,13R,14S,15S,17R)-17-acetyl-14-hydroxy-10,13-dimethyl-15-[(2R,3S,5S)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
(10R,13R,14S,15S,17R)-17-acetyl-14-hydroxy-10,13-dimethyl-15-[(2R,3S,5S)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 524.61 g/mol, XLogP of -0.05, 4 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,13R,14S,15S,17R)-17-acetyl-14-hydroxy-10,13-dimethyl-15-[(2R,3S,5S)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 162817526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).