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

C28H44O4 — CID 71615259

IUPAC(3S,5S,9S,10S,13R,14R,17R)-17-[(2R,5S)-5,6-dimethyl-4-oxoheptan-2-yl]-3,9-dihydroxy-10,13-dimethyl-2,3,4,5,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
SMILESCC(C)[C@H](C)C(=O)C[C@@H](C)[C@H]1CC[C@H]2C3=CC(=O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@@]3(O)CC[C@]12C
InChIInChI=1S/C28H44O4/c1-16(2)18(4)24(30)13-17(3)20-7-8-21-22-15-25(31)23-14-19(29)9-10-27(23,6)28(22,32)12-11-26(20,21)5/h15-21,23,29,32H,7-14H2,1-6H3/t17-,18+,19+,20-,21+,23-,26-,27+,28-/m1/s1
InChIKeyNWLURHHTXDOZEO-XVIHMTNQSA-N
MW444.66 g/mol
LogP5.11
Rot. Bonds5

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

(3S,5S,9S,10S,13R,14R,17R)-17-[(2R,5S)-5,6-dimethyl-4-oxoheptan-2-yl]-3,9-dihydroxy-10,13-dimethyl-2,3,4,5,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one (PubChem CID 71615259) has the molecular formula C28H44O4 and a molecular weight of 444.66 g/mol. Its IUPAC name is (3S,5S,9S,10S,13R,14R,17R)-17-[(2R,5S)-5,6-dimethyl-4-oxoheptan-2-yl]-3,9-dihydroxy-10,13-dimethyl-2,3,4,5,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one.

Molecular Properties

Compound Name(3S,5S,9S,10S,13R,14R,17R)-17-[(2R,5S)-5,6-dimethyl-4-oxoheptan-2-yl]-3,9-dihydroxy-10,13-dimethyl-2,3,4,5,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
PubChem CID71615259
Molecular FormulaC28H44O4
Molecular Weight444.66 g/mol
Exact Mass444.32
IUPAC Name(3S,5S,9S,10S,13R,14R,17R)-17-[(2R,5S)-5,6-dimethyl-4-oxoheptan-2-yl]-3,9-dihydroxy-10,13-dimethyl-2,3,4,5,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
SMILESCC(C)[C@H](C)C(=O)C[C@@H](C)[C@H]1CC[C@H]2C3=CC(=O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@@]3(O)CC[C@]12C
InChIInChI=1S/C28H44O4/c1-16(2)18(4)24(30)13-17(3)20-7-8-21-22-15-25(31)23-14-19(29)9-10-27(23,6)28(22,32)12-11-26(20,21)5/h15-21,23,29,32H,7-14H2,1-6H3/t17-,18+,19+,20-,21+,23-,26-,27+,28-/m1/s1
InChIKeyNWLURHHTXDOZEO-XVIHMTNQSA-N
XLogP5.11
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.66
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

(3R,5S,9R,10R,13R,14S,17R)-3,14-dihydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 102157537
(3S,5R,9R,10R,13R,17R)-3,14-dihydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 3082501
3,9,14-trihydroxy-10,13-dimethyl-17-(6-methyl-4-oxoheptan-2-yl)-1,2,3,4,5,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one
CID 78134661
(3S,5S,9R,10R,13R,14R,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methyl-4-oxoheptan-2-yl]-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one
CID 71615072
(3S,5R,9R,10R,13R,14S,17R)-3,14-dihydroxy-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 14017685
(3S,5S,9R,10R,13R,14S,17R)-17-[(2S,3R,4R,5R)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-3,14-dihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 102510806
(13R,14S)-3,14-dihydroxy-17-[(Z)-N-(2-methoxyethoxy)-C-methylcarbonimidoyl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 138509998
(14S)-3,14-dihydroxy-17-[1-hydroxy-2-(3-hydroxypyrrolidin-1-yl)ethyl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 138510038
(3S,8R,9S,10S,13R,14S,17R)-3-hydroxy-4,4,9,13,14-pentamethyl-17-[(2R)-4-oxopentan-2-yl]-1,2,3,8,10,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-7-one
CID 24814304
(3S,5R,6R,9R,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,6,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,5,6,9-tetrol
CID 52931308
(3S,5S,9R,10R,13R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3,5,9-trihydroxy-10,13-dimethyl-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-6-one
CID 11293725
(3S,5R,9R,10R,13R,14R,17R)-3,5,9-trihydroxy-10,13-dimethyl-17-[(E,2R)-6-methylhept-3-en-2-yl]-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-6-one
CID 11661937

Frequently Asked Questions

What is the IUPAC name of (3S,5S,9S,10S,13R,14R,17R)-17-[(2R,5S)-5,6-dimethyl-4-oxoheptan-2-yl]-3,9-dihydroxy-10,13-dimethyl-2,3,4,5,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one?
The IUPAC name of (3S,5S,9S,10S,13R,14R,17R)-17-[(2R,5S)-5,6-dimethyl-4-oxoheptan-2-yl]-3,9-dihydroxy-10,13-dimethyl-2,3,4,5,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one (CID 71615259) is (3S,5S,9S,10S,13R,14R,17R)-17-[(2R,5S)-5,6-dimethyl-4-oxoheptan-2-yl]-3,9-dihydroxy-10,13-dimethyl-2,3,4,5,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one.
What is the SMILES notation for (3S,5S,9S,10S,13R,14R,17R)-17-[(2R,5S)-5,6-dimethyl-4-oxoheptan-2-yl]-3,9-dihydroxy-10,13-dimethyl-2,3,4,5,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one?
The canonical SMILES for (3S,5S,9S,10S,13R,14R,17R)-17-[(2R,5S)-5,6-dimethyl-4-oxoheptan-2-yl]-3,9-dihydroxy-10,13-dimethyl-2,3,4,5,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one is CC(C)[C@H](C)C(=O)C[C@@H](C)[C@H]1CC[C@H]2C3=CC(=O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@@]3(O)CC[C@]12C.
What is the InChIKey of (3S,5S,9S,10S,13R,14R,17R)-17-[(2R,5S)-5,6-dimethyl-4-oxoheptan-2-yl]-3,9-dihydroxy-10,13-dimethyl-2,3,4,5,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one?
The InChIKey is NWLURHHTXDOZEO-XVIHMTNQSA-N. The full InChI is InChI=1S/C28H44O4/c1-16(2)18(4)24(30)13-17(3)20-7-8-21-22-15-25(31)23-14-19(29)9-10-27(23,6)28(22,32)12-11-26(20,21)5/h15-21,23,29,32H,7-14H2,1-6H3/t17-,18+,19+,20-,21+,23-,26-,27+,28-/m1/s1.
What are the key properties of (3S,5S,9S,10S,13R,14R,17R)-17-[(2R,5S)-5,6-dimethyl-4-oxoheptan-2-yl]-3,9-dihydroxy-10,13-dimethyl-2,3,4,5,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one?
(3S,5S,9S,10S,13R,14R,17R)-17-[(2R,5S)-5,6-dimethyl-4-oxoheptan-2-yl]-3,9-dihydroxy-10,13-dimethyl-2,3,4,5,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one has a molecular weight of 444.66 g/mol, XLogP of 5.11, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S,9S,10S,13R,14R,17R)-17-[(2R,5S)-5,6-dimethyl-4-oxoheptan-2-yl]-3,9-dihydroxy-10,13-dimethyl-2,3,4,5,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one is sourced from PubChem (CID 71615259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).