(2S,3R,5R,9R,10R,13R,14S,17R)-17-[(2S,3R)-2-(2,2-dimethyl-3H-furan-3-yl)-3,6-dihydroxy-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

C33H52O7 — CID 154085924

IUPAC(2S,3R,5R,9R,10R,13R,14S,17R)-17-[(2S,3R)-2-(2,2-dimethyl-3H-furan-3-yl)-3,6-dihydroxy-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
SMILESCC(C)(O)CC[C@@H](O)[C@](C)(C1C=COC1(C)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/C33H52O7/c1-28(2,38)12-10-27(37)32(7,25-11-15-40-29(25,3)4)26-9-14-33(39)20-16-22(34)21-17-23(35)24(36)18-30(21,5)19(20)8-13-31(26,33)6/h11,15-16,19,21,23-27,35-39H,8-10,12-14,17-18H2,1-7H3/t19-,21-,23+,24-,25?,26-,27+,30+,31+,32+,33+/m0/s1
InChIKeyNEXRIPDILUPBNB-QGLRIRPFSA-N
MW560.77 g/mol
LogP4.05
Rot. Bonds6

About (2S,3R,5R,9R,10R,13R,14S,17R)-17-[(2S,3R)-2-(2,2-dimethyl-3H-furan-3-yl)-3,6-dihydroxy-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

(2S,3R,5R,9R,10R,13R,14S,17R)-17-[(2S,3R)-2-(2,2-dimethyl-3H-furan-3-yl)-3,6-dihydroxy-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 (PubChem CID 154085924) has the molecular formula C33H52O7 and a molecular weight of 560.77 g/mol. Its IUPAC name is (2S,3R,5R,9R,10R,13R,14S,17R)-17-[(2S,3R)-2-(2,2-dimethyl-3H-furan-3-yl)-3,6-dihydroxy-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.

Molecular Properties

Compound Name(2S,3R,5R,9R,10R,13R,14S,17R)-17-[(2S,3R)-2-(2,2-dimethyl-3H-furan-3-yl)-3,6-dihydroxy-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
PubChem CID154085924
Molecular FormulaC33H52O7
Molecular Weight560.77 g/mol
Exact Mass560.37
IUPAC Name(2S,3R,5R,9R,10R,13R,14S,17R)-17-[(2S,3R)-2-(2,2-dimethyl-3H-furan-3-yl)-3,6-dihydroxy-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
SMILESCC(C)(O)CC[C@@H](O)[C@](C)(C1C=COC1(C)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/C33H52O7/c1-28(2,38)12-10-27(37)32(7,25-11-15-40-29(25,3)4)26-9-14-33(39)20-16-22(34)21-17-23(35)24(36)18-30(21,5)19(20)8-13-31(26,33)6/h11,15-16,19,21,23-27,35-39H,8-10,12-14,17-18H2,1-7H3/t19-,21-,23+,24-,25?,26-,27+,30+,31+,32+,33+/m0/s1
InChIKeyNEXRIPDILUPBNB-QGLRIRPFSA-N
XLogP4.05
TPSA127.45 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.77
LogP ≤ 54.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (2S,3R,5R,9R,10R,13R,14S,17R)-17-[(2S,3R)-2-(2,2-dimethyl-3H-furan-3-yl)-3,6-dihydroxy-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 with MolForge

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Related Compounds

(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
[2,6-dihydroxy-6-methyl-2-(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)heptan-3-yl] 3-hydroxybutanoate
CID 162901338
(2S,3R,14S)-2,3,14-trihydroxy-17-[(2S)-2-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 118679952
(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3S,6R)-2,3,6-trihydroxy-6-methyldecan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 14442974
(5R)-2,5,6-trihydroxy-2-methyl-6-[(2S,3R,5R,9R,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]heptanal
CID 90659325
(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
(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-(2,3,4,6-tetrahydroxy-6-methylheptan-2-yl)-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 22832348

Frequently Asked Questions

What is the IUPAC name of (2S,3R,5R,9R,10R,13R,14S,17R)-17-[(2S,3R)-2-(2,2-dimethyl-3H-furan-3-yl)-3,6-dihydroxy-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?
The IUPAC name of (2S,3R,5R,9R,10R,13R,14S,17R)-17-[(2S,3R)-2-(2,2-dimethyl-3H-furan-3-yl)-3,6-dihydroxy-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 154085924) is (2S,3R,5R,9R,10R,13R,14S,17R)-17-[(2S,3R)-2-(2,2-dimethyl-3H-furan-3-yl)-3,6-dihydroxy-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.
What is the SMILES notation for (2S,3R,5R,9R,10R,13R,14S,17R)-17-[(2S,3R)-2-(2,2-dimethyl-3H-furan-3-yl)-3,6-dihydroxy-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?
The canonical SMILES for (2S,3R,5R,9R,10R,13R,14S,17R)-17-[(2S,3R)-2-(2,2-dimethyl-3H-furan-3-yl)-3,6-dihydroxy-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 is CC(C)(O)CC[C@@H](O)[C@](C)(C1C=COC1(C)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,9R,10R,13R,14S,17R)-17-[(2S,3R)-2-(2,2-dimethyl-3H-furan-3-yl)-3,6-dihydroxy-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?
The InChIKey is NEXRIPDILUPBNB-QGLRIRPFSA-N. The full InChI is InChI=1S/C33H52O7/c1-28(2,38)12-10-27(37)32(7,25-11-15-40-29(25,3)4)26-9-14-33(39)20-16-22(34)21-17-23(35)24(36)18-30(21,5)19(20)8-13-31(26,33)6/h11,15-16,19,21,23-27,35-39H,8-10,12-14,17-18H2,1-7H3/t19-,21-,23+,24-,25?,26-,27+,30+,31+,32+,33+/m0/s1.
What are the key properties of (2S,3R,5R,9R,10R,13R,14S,17R)-17-[(2S,3R)-2-(2,2-dimethyl-3H-furan-3-yl)-3,6-dihydroxy-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?
(2S,3R,5R,9R,10R,13R,14S,17R)-17-[(2S,3R)-2-(2,2-dimethyl-3H-furan-3-yl)-3,6-dihydroxy-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 has a molecular weight of 560.77 g/mol, XLogP of 4.05, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,5R,9R,10R,13R,14S,17R)-17-[(2S,3R)-2-(2,2-dimethyl-3H-furan-3-yl)-3,6-dihydroxy-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 is sourced from PubChem (CID 154085924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).