(1R,3R,5S,9R,10R,13R,14S,17S)-5-deuterio-1,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one

C27H44O7 — CID 101142456

IUPAC(1R,3R,5S,9R,10R,13R,14S,17S)-5-deuterio-1,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one
SMILES[2H][C@]12C[C@@H](O)C[C@@H](O)[C@]1(C)[C@H]1CC[C@]3(C)[C@@H]([C@@](C)(O)[C@H](O)CCC(C)(C)O)CC[C@@]3(O)C1=CC2=O
InChIInChI=1S/C27H44O7/c1-23(2,32)9-8-21(30)26(5,33)20-7-11-27(34)17-14-19(29)18-12-15(28)13-22(31)25(18,4)16(17)6-10-24(20,27)3/h14-16,18,20-22,28,30-34H,6-13H2,1-5H3/t15-,16+,18-,20+,21-,22-,24-,25-,26-,27-/m1/s1/i18D
InChIKeyYLEGNIQHVUHHFM-FSJCTXCWSA-N
MW481.65 g/mol
LogP1.85
Rot. Bonds5

About (1R,3R,5S,9R,10R,13R,14S,17S)-5-deuterio-1,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one

(1R,3R,5S,9R,10R,13R,14S,17S)-5-deuterio-1,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one (PubChem CID 101142456) has the molecular formula C27H44O7 and a molecular weight of 481.65 g/mol. Its IUPAC name is (1R,3R,5S,9R,10R,13R,14S,17S)-5-deuterio-1,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one.

Molecular Properties

Compound Name(1R,3R,5S,9R,10R,13R,14S,17S)-5-deuterio-1,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one
PubChem CID101142456
Molecular FormulaC27H44O7
Molecular Weight481.65 g/mol
Exact Mass481.31
IUPAC Name(1R,3R,5S,9R,10R,13R,14S,17S)-5-deuterio-1,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one
SMILES[2H][C@]12C[C@@H](O)C[C@@H](O)[C@]1(C)[C@H]1CC[C@]3(C)[C@@H]([C@@](C)(O)[C@H](O)CCC(C)(C)O)CC[C@@]3(O)C1=CC2=O
InChIInChI=1S/C27H44O7/c1-23(2,32)9-8-21(30)26(5,33)20-7-11-27(34)17-14-19(29)18-12-15(28)13-22(31)25(18,4)16(17)6-10-24(20,27)3/h14-16,18,20-22,28,30-34H,6-13H2,1-5H3/t15-,16+,18-,20+,21-,22-,24-,25-,26-,27-/m1/s1/i18D
InChIKeyYLEGNIQHVUHHFM-FSJCTXCWSA-N
XLogP1.85
TPSA138.45 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.65
LogP ≤ 51.85
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze (1R,3R,5S,9R,10R,13R,14S,17S)-5-deuterio-1,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one with MolForge

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Related Compounds

(3R,5S,9R,10R,13R,14S,17S)-3,14-dihydroxy-10,13-dimethyl-17-[(2R,3S)-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 162998800
(2S,3R,5R,10R,13R,14S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2S,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 10457883
(2S,3R,5R,10R,13R)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2S)-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 5316997
(2S,3S,5S,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3S)-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 51690439
(14S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 70679502
(10R,13R,14S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3S)-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 139291981
(2S,3R,5R,9R,10R,13R,14R,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3S)-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 162880587
(1R,3R,5R,9R,10R,13R,14S,17S)-1,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3S)-2,3,6-trihydroxy-6-methyl-5-methylideneheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 72696365
(5R,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-[(3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-4,5,9,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-6-one
CID 141334433
(2R,3S,5S,9R,10R,13R,14S,17R)-2,3,5,14-tetrahydroxy-10,13-dimethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one
CID 40884439
(2S,3R,5S,9R,10R,13R,14S,17S)-2,3,5,14-tetrahydroxy-10,13-dimethyl-17-(2,3,6-trihydroxy-6-methylheptan-2-yl)-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one
CID 170325735
(2S,3R,5R,9R,10R,13R,14S,17S)-17-[(2R,3R)-2,3-dihydroxy-6-methoxy-6-methylheptan-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 101488250

Frequently Asked Questions

What is the IUPAC name of (1R,3R,5S,9R,10R,13R,14S,17S)-5-deuterio-1,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one?
The IUPAC name of (1R,3R,5S,9R,10R,13R,14S,17S)-5-deuterio-1,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one (CID 101142456) is (1R,3R,5S,9R,10R,13R,14S,17S)-5-deuterio-1,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one.
What is the SMILES notation for (1R,3R,5S,9R,10R,13R,14S,17S)-5-deuterio-1,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one?
The canonical SMILES for (1R,3R,5S,9R,10R,13R,14S,17S)-5-deuterio-1,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one is [2H][C@]12C[C@@H](O)C[C@@H](O)[C@]1(C)[C@H]1CC[C@]3(C)[C@@H]([C@@](C)(O)[C@H](O)CCC(C)(C)O)CC[C@@]3(O)C1=CC2=O.
What is the InChIKey of (1R,3R,5S,9R,10R,13R,14S,17S)-5-deuterio-1,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one?
The InChIKey is YLEGNIQHVUHHFM-FSJCTXCWSA-N. The full InChI is InChI=1S/C27H44O7/c1-23(2,32)9-8-21(30)26(5,33)20-7-11-27(34)17-14-19(29)18-12-15(28)13-22(31)25(18,4)16(17)6-10-24(20,27)3/h14-16,18,20-22,28,30-34H,6-13H2,1-5H3/t15-,16+,18-,20+,21-,22-,24-,25-,26-,27-/m1/s1/i18D.
What are the key properties of (1R,3R,5S,9R,10R,13R,14S,17S)-5-deuterio-1,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one?
(1R,3R,5S,9R,10R,13R,14S,17S)-5-deuterio-1,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one has a molecular weight of 481.65 g/mol, XLogP of 1.85, 5 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,5S,9R,10R,13R,14S,17S)-5-deuterio-1,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one is sourced from PubChem (CID 101142456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).