(1R,4S,5R,9S,10R,13S,14S,17R)-17-[(2S)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-oxobutan-2-yl]-1-hydroxy-4-(hydroxymethyl)-4,10,13,14-tetramethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

C30H46O5 — CID 10648652

IUPAC(1R,4S,5R,9S,10R,13S,14S,17R)-17-[(2S)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-oxobutan-2-yl]-1-hydroxy-4-(hydroxymethyl)-4,10,13,14-tetramethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@@H](CC(=O)[C@@H]1OC1(C)C)[C@H]1CC[C@]2(C)C3=CC[C@@H]4[C@](C)([C@H](O)CC(=O)[C@]4(C)CO)[C@H]3CC[C@@]12C
InChIInChI=1S/C30H46O5/c1-17(14-21(32)25-26(2,3)35-25)18-10-12-29(6)19-8-9-22-27(4,16-31)23(33)15-24(34)30(22,7)20(19)11-13-28(18,29)5/h8,17-18,20,22,24-25,31,34H,9-16H2,1-7H3/t17-,18+,20-,22-,24+,25-,27+,28-,29+,30+/m0/s1
InChIKeyBSHJLQQNFATZFT-YWGXHFJUSA-N
MW486.69 g/mol
LogP4.88
Rot. Bonds5

About (1R,4S,5R,9S,10R,13S,14S,17R)-17-[(2S)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-oxobutan-2-yl]-1-hydroxy-4-(hydroxymethyl)-4,10,13,14-tetramethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

(1R,4S,5R,9S,10R,13S,14S,17R)-17-[(2S)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-oxobutan-2-yl]-1-hydroxy-4-(hydroxymethyl)-4,10,13,14-tetramethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 10648652) has the molecular formula C30H46O5 and a molecular weight of 486.69 g/mol. Its IUPAC name is (1R,4S,5R,9S,10R,13S,14S,17R)-17-[(2S)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-oxobutan-2-yl]-1-hydroxy-4-(hydroxymethyl)-4,10,13,14-tetramethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(1R,4S,5R,9S,10R,13S,14S,17R)-17-[(2S)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-oxobutan-2-yl]-1-hydroxy-4-(hydroxymethyl)-4,10,13,14-tetramethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID10648652
Molecular FormulaC30H46O5
Molecular Weight486.69 g/mol
Exact Mass486.33
IUPAC Name(1R,4S,5R,9S,10R,13S,14S,17R)-17-[(2S)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-oxobutan-2-yl]-1-hydroxy-4-(hydroxymethyl)-4,10,13,14-tetramethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@@H](CC(=O)[C@@H]1OC1(C)C)[C@H]1CC[C@]2(C)C3=CC[C@@H]4[C@](C)([C@H](O)CC(=O)[C@]4(C)CO)[C@H]3CC[C@@]12C
InChIInChI=1S/C30H46O5/c1-17(14-21(32)25-26(2,3)35-25)18-10-12-29(6)19-8-9-22-27(4,16-31)23(33)15-24(34)30(22,7)20(19)11-13-28(18,29)5/h8,17-18,20,22,24-25,31,34H,9-16H2,1-7H3/t17-,18+,20-,22-,24+,25-,27+,28-,29+,30+/m0/s1
InChIKeyBSHJLQQNFATZFT-YWGXHFJUSA-N
XLogP4.88
TPSA87.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.69
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,4S,5R,9S,10R,13S,14S,17R)-17-[(2S)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-oxobutan-2-yl]-1-hydroxy-4-(hydroxymethyl)-4,10,13,14-tetramethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5R,9R,10R,13S,14S)-17-[(2S)-4-[(2S)-3,3-dimethyloxiran-2-yl]-4-oxobutan-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 171319629
(5R,9S,10R,13S,14S,17R)-17-[4-(3,3-dimethyloxiran-2-yl)-4-oxobutan-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 129317107
methyl (2R)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-oxo-2-[(5R,9R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]butanoate
CID 56601865
17-(5-hydroxy-4-oxopentan-2-yl)-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 74833868
(4S,5R,9R,10R,13S,14S,17S)-4-(hydroxymethyl)-17-[(2R,3S)-3-hydroxy-6-methyl-4-oxohept-5-en-2-yl]-4,10,13,14-tetramethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 15894661
(E,6S)-2-methyl-4-oxo-6-[(5S,9S,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoic acid
CID 125040455
(3S,5R,9R,10R,13S,14S,17S)-17-[(2R)-4-[(2R)-3,3-dimethyloxiran-2-yl]butan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 10718070
(3S,5R,9R,10R,13S,14S,17S)-17-[(2R)-4-[(2S)-3,3-dimethyloxiran-2-yl]butan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 10646877
(3R,4R,5R,9R,10R,13S,14S,17S)-3-hydroxy-4,10,13,14-tetramethyl-17-[(2S)-6-methyl-4-oxohept-5-en-2-yl]-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-4-carbaldehyde
CID 15894664
(3S,5R,9R,10R,13S,14S,17S)-17-[(2S,4S)-4-[(2S)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162875119
(3S,5R,9S,10R,13S,14S,17S)-17-[(2S,4S)-4-[(2S)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162875121
(1S,3aS,5aR,6R,9R,10aR,10bR,12aS)-9-hydroxy-3a,6,10a,12a-tetramethyl-1-[(2S)-6-methyl-4-oxohept-5-en-2-yl]-2,3,5,5a,7,9,10,10b,11,12-decahydro-1H-indeno[4,5-i][3]benzoxepine-6-carboxylic acid
CID 102524491

Frequently Asked Questions

What is the IUPAC name of (1R,4S,5R,9S,10R,13S,14S,17R)-17-[(2S)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-oxobutan-2-yl]-1-hydroxy-4-(hydroxymethyl)-4,10,13,14-tetramethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (1R,4S,5R,9S,10R,13S,14S,17R)-17-[(2S)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-oxobutan-2-yl]-1-hydroxy-4-(hydroxymethyl)-4,10,13,14-tetramethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one (CID 10648652) is (1R,4S,5R,9S,10R,13S,14S,17R)-17-[(2S)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-oxobutan-2-yl]-1-hydroxy-4-(hydroxymethyl)-4,10,13,14-tetramethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (1R,4S,5R,9S,10R,13S,14S,17R)-17-[(2S)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-oxobutan-2-yl]-1-hydroxy-4-(hydroxymethyl)-4,10,13,14-tetramethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (1R,4S,5R,9S,10R,13S,14S,17R)-17-[(2S)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-oxobutan-2-yl]-1-hydroxy-4-(hydroxymethyl)-4,10,13,14-tetramethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one is C[C@@H](CC(=O)[C@@H]1OC1(C)C)[C@H]1CC[C@]2(C)C3=CC[C@@H]4[C@](C)([C@H](O)CC(=O)[C@]4(C)CO)[C@H]3CC[C@@]12C.
What is the InChIKey of (1R,4S,5R,9S,10R,13S,14S,17R)-17-[(2S)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-oxobutan-2-yl]-1-hydroxy-4-(hydroxymethyl)-4,10,13,14-tetramethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is BSHJLQQNFATZFT-YWGXHFJUSA-N. The full InChI is InChI=1S/C30H46O5/c1-17(14-21(32)25-26(2,3)35-25)18-10-12-29(6)19-8-9-22-27(4,16-31)23(33)15-24(34)30(22,7)20(19)11-13-28(18,29)5/h8,17-18,20,22,24-25,31,34H,9-16H2,1-7H3/t17-,18+,20-,22-,24+,25-,27+,28-,29+,30+/m0/s1.
What are the key properties of (1R,4S,5R,9S,10R,13S,14S,17R)-17-[(2S)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-oxobutan-2-yl]-1-hydroxy-4-(hydroxymethyl)-4,10,13,14-tetramethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
(1R,4S,5R,9S,10R,13S,14S,17R)-17-[(2S)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-oxobutan-2-yl]-1-hydroxy-4-(hydroxymethyl)-4,10,13,14-tetramethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 486.69 g/mol, XLogP of 4.88, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5R,9S,10R,13S,14S,17R)-17-[(2S)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-oxobutan-2-yl]-1-hydroxy-4-(hydroxymethyl)-4,10,13,14-tetramethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 10648652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).