(2S,3R,5R,9S,10R,13R,14S,17R)-2,3,14-trihydroxy-10,13-dimethyl-17-[(1R)-1-[(2S,3R)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one

C28H44O5 — CID 162989284

IUPAC(2S,3R,5R,9S,10R,13R,14S,17R)-2,3,14-trihydroxy-10,13-dimethyl-17-[(1R)-1-[(2S,3R)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
SMILESCC(C)[C@@H](C)[C@H]1O[C@H]1[C@H](C)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@@H]3CC[C@]12C
InChIInChI=1S/C28H44O5/c1-14(2)15(3)24-25(33-24)16(4)17-8-10-28(32)19-11-21(29)20-12-22(30)23(31)13-26(20,5)18(19)7-9-27(17,28)6/h11,14-18,20,22-25,30-32H,7-10,12-13H2,1-6H3/t15-,16-,17-,18-,20+,22-,23+,24-,25+,26-,27-,28-/m1/s1
InChIKeyBBNQTVHCXTWVJZ-ANCZKHLUSA-N
MW460.66 g/mol
LogP3.89
Rot. Bonds4

About (2S,3R,5R,9S,10R,13R,14S,17R)-2,3,14-trihydroxy-10,13-dimethyl-17-[(1R)-1-[(2S,3R)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one

(2S,3R,5R,9S,10R,13R,14S,17R)-2,3,14-trihydroxy-10,13-dimethyl-17-[(1R)-1-[(2S,3R)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one (PubChem CID 162989284) has the molecular formula C28H44O5 and a molecular weight of 460.66 g/mol. Its IUPAC name is (2S,3R,5R,9S,10R,13R,14S,17R)-2,3,14-trihydroxy-10,13-dimethyl-17-[(1R)-1-[(2S,3R)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one.

Molecular Properties

Compound Name(2S,3R,5R,9S,10R,13R,14S,17R)-2,3,14-trihydroxy-10,13-dimethyl-17-[(1R)-1-[(2S,3R)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
PubChem CID162989284
Molecular FormulaC28H44O5
Molecular Weight460.66 g/mol
Exact Mass460.32
IUPAC Name(2S,3R,5R,9S,10R,13R,14S,17R)-2,3,14-trihydroxy-10,13-dimethyl-17-[(1R)-1-[(2S,3R)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
SMILESCC(C)[C@@H](C)[C@H]1O[C@H]1[C@H](C)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@@H]3CC[C@]12C
InChIInChI=1S/C28H44O5/c1-14(2)15(3)24-25(33-24)16(4)17-8-10-28(32)19-11-21(29)20-12-22(30)23(31)13-26(20,5)18(19)7-9-27(17,28)6/h11,14-18,20,22-25,30-32H,7-10,12-13H2,1-6H3/t15-,16-,17-,18-,20+,22-,23+,24-,25+,26-,27-,28-/m1/s1
InChIKeyBBNQTVHCXTWVJZ-ANCZKHLUSA-N
XLogP3.89
TPSA90.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.66
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S,3R,5R,9S,10R,13R,14S,17R)-2,3,14-trihydroxy-10,13-dimethyl-17-[(1R)-1-[(2S,3R)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one with MolForge

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Related Compounds

(2S,3R,5R,9R,10R,13R,14S,17R)-2,3,14-trihydroxy-17-[(2S,3R)-3-hydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 149253468
(2S,3R,5R,9R,10R,13R,14S,17R)-2,3,14-trihydroxy-17-[(2S,3R,5S)-3-hydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 44575603
2,3,14-trihydroxy-17-(5-hydroxy-3,5-dimethylhexan-2-yl)-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 78146448
(2S,3R,5R,9R,10R,13R,14S,17R)-17-[(2S,3R)-3,6-dihydroxy-5,6-dimethylheptan-2-yl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 152755002
N-cyclopropyl-N-[1-[(2S,3R,5R,10R,13R,14S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]propanamide
CID 130306026
2,3,14-trihydroxy-17-[1-(2-methoxyethylamino)ethyl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 123610596
(2S,3R,5R,10R,13R,14S,17S)-17-[1-[2,2-dimethoxyethyl(methyl)amino]ethyl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 118529982
(13R,14S)-2,3,14-trihydroxy-10,13-dimethyl-17-[1-(oxolan-2-ylmethylamino)ethyl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 138510167
(6S)-2,5-dihydroxy-2-methyl-6-[(2S,3R,5R,9R,10R,13R,14S,17R)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoic acid
CID 54306861
(5R,6S)-2,5-dihydroxy-2-methyl-6-[(2S,3R,5R,10R,13R,14S,17R)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoic acid
CID 58592148
(2S,3R,5R,10R,13R,14S,17S)-2,3,14-trihydroxy-17-[1-hydroxy-2-(2-hydroxyethylsulfanyl)ethyl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 118530051
2,2-difluoroethyl-[1-[(2S,3R,5R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]carbamic acid
CID 138503366

Frequently Asked Questions

What is the IUPAC name of (2S,3R,5R,9S,10R,13R,14S,17R)-2,3,14-trihydroxy-10,13-dimethyl-17-[(1R)-1-[(2S,3R)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one?
The IUPAC name of (2S,3R,5R,9S,10R,13R,14S,17R)-2,3,14-trihydroxy-10,13-dimethyl-17-[(1R)-1-[(2S,3R)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one (CID 162989284) is (2S,3R,5R,9S,10R,13R,14S,17R)-2,3,14-trihydroxy-10,13-dimethyl-17-[(1R)-1-[(2S,3R)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one.
What is the SMILES notation for (2S,3R,5R,9S,10R,13R,14S,17R)-2,3,14-trihydroxy-10,13-dimethyl-17-[(1R)-1-[(2S,3R)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one?
The canonical SMILES for (2S,3R,5R,9S,10R,13R,14S,17R)-2,3,14-trihydroxy-10,13-dimethyl-17-[(1R)-1-[(2S,3R)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one is CC(C)[C@@H](C)[C@H]1O[C@H]1[C@H](C)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@@H]3CC[C@]12C.
What is the InChIKey of (2S,3R,5R,9S,10R,13R,14S,17R)-2,3,14-trihydroxy-10,13-dimethyl-17-[(1R)-1-[(2S,3R)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one?
The InChIKey is BBNQTVHCXTWVJZ-ANCZKHLUSA-N. The full InChI is InChI=1S/C28H44O5/c1-14(2)15(3)24-25(33-24)16(4)17-8-10-28(32)19-11-21(29)20-12-22(30)23(31)13-26(20,5)18(19)7-9-27(17,28)6/h11,14-18,20,22-25,30-32H,7-10,12-13H2,1-6H3/t15-,16-,17-,18-,20+,22-,23+,24-,25+,26-,27-,28-/m1/s1.
What are the key properties of (2S,3R,5R,9S,10R,13R,14S,17R)-2,3,14-trihydroxy-10,13-dimethyl-17-[(1R)-1-[(2S,3R)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one?
(2S,3R,5R,9S,10R,13R,14S,17R)-2,3,14-trihydroxy-10,13-dimethyl-17-[(1R)-1-[(2S,3R)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one has a molecular weight of 460.66 g/mol, XLogP of 3.89, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,5R,9S,10R,13R,14S,17R)-2,3,14-trihydroxy-10,13-dimethyl-17-[(1R)-1-[(2S,3R)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one is sourced from PubChem (CID 162989284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).