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

C28H46O7 — CID 162902952

IUPAC(2S,3R,5R,9R,10R,11R,13R,14S,17S)-17-[(2R,3R,5R)-2,3-dihydroxy-5,6-dimethylheptan-2-yl]-2,3,11,14-tetrahydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
SMILESCC(C)[C@H](C)C[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3[C@H](O)C[C@]12C
InChIInChI=1S/C28H46O7/c1-14(2)15(3)9-23(33)27(6,34)22-7-8-28(35)17-11-18(29)16-10-19(30)20(31)12-25(16,4)24(17)21(32)13-26(22,28)5/h11,14-16,19-24,30-35H,7-10,12-13H2,1-6H3/t15-,16+,19-,20+,21-,22+,23-,24-,25+,26-,27-,28-/m1/s1
InChIKeySNXLRGKKELEIRO-SRBNXTJBSA-N
MW494.67 g/mol
LogP1.96
Rot. Bonds5

About (2S,3R,5R,9R,10R,11R,13R,14S,17S)-17-[(2R,3R,5R)-2,3-dihydroxy-5,6-dimethylheptan-2-yl]-2,3,11,14-tetrahydroxy-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,11R,13R,14S,17S)-17-[(2R,3R,5R)-2,3-dihydroxy-5,6-dimethylheptan-2-yl]-2,3,11,14-tetrahydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one (PubChem CID 162902952) has the molecular formula C28H46O7 and a molecular weight of 494.67 g/mol. Its IUPAC name is (2S,3R,5R,9R,10R,11R,13R,14S,17S)-17-[(2R,3R,5R)-2,3-dihydroxy-5,6-dimethylheptan-2-yl]-2,3,11,14-tetrahydroxy-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,11R,13R,14S,17S)-17-[(2R,3R,5R)-2,3-dihydroxy-5,6-dimethylheptan-2-yl]-2,3,11,14-tetrahydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
PubChem CID162902952
Molecular FormulaC28H46O7
Molecular Weight494.67 g/mol
Exact Mass494.32
IUPAC Name(2S,3R,5R,9R,10R,11R,13R,14S,17S)-17-[(2R,3R,5R)-2,3-dihydroxy-5,6-dimethylheptan-2-yl]-2,3,11,14-tetrahydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
SMILESCC(C)[C@H](C)C[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3[C@H](O)C[C@]12C
InChIInChI=1S/C28H46O7/c1-14(2)15(3)9-23(33)27(6,34)22-7-8-28(35)17-11-18(29)16-10-19(30)20(31)12-25(16,4)24(17)21(32)13-26(22,28)5/h11,14-16,19-24,30-35H,7-10,12-13H2,1-6H3/t15-,16+,19-,20+,21-,22+,23-,24-,25+,26-,27-,28-/m1/s1
InChIKeySNXLRGKKELEIRO-SRBNXTJBSA-N
XLogP1.96
TPSA138.45 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.67
LogP ≤ 51.96
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze (2S,3R,5R,9R,10R,11R,13R,14S,17S)-17-[(2R,3R,5R)-2,3-dihydroxy-5,6-dimethylheptan-2-yl]-2,3,11,14-tetrahydroxy-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

(2R,3S,5R,9R,10R,11S,13R,14S,17S)-2,3,11,14-tetrahydroxy-10,13-dimethyl-17-[(2R,3R,5S)-2,3,6-trihydroxy-5,6-dimethylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 15839571
(2R,3S,5S,9S,10S,13S,14R,17R)-17-[(2S,3S,5R)-2,3-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 154831714
(2S,3R,5R,9R,10R,13R,17S)-17-[(2R,3R)-2,3-dihydroxy-6-methylheptan-2-yl]-2,3,11,14-tetrahydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 166639700
(2S,3S,5R,9R,10R,11R,13S,14S,17R)-17-[(2R,3S)-2,3-dihydroxy-6-methylheptan-2-yl]-2,3,11,14-tetrahydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 163069962
(11R,14S)-2,3,11,14-tetrahydroxy-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 44658796
(2S,3R,5R,9R,10R,11R,13R,14S,17S)-2,3,11,14-tetrahydroxy-10,13-dimethyl-17-[(2R,3R)-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 15839579
(2S,3R,5R,9R,10R,13R,14S,17R)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3S,5R,6R)-2,3,7-trihydroxy-5,6-dimethylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 154496963
(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3R,5R,6S)-2,3,7-trihydroxy-5,6-dimethylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 163086677
(2S,3R,5R,9R,10R,13R,14S,17S)-17-[(2R,3R,5S)-2,3-dihydroxy-5-[(1S)-1-hydroxyethyl]-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 163029404
(2S,3R,5R,9R,10R,11R,13R,14S,17S)-2,3,11,14-tetrahydroxy-17-[(2S)-2-hydroxy-6-methyl-3-oxoheptan-2-yl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 163020664
(2S,3R,5R,9R,10R,11R,13R,14S,17S)-17-(2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl)-2,3,11,14-tetrahydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 170325769
(2S,3R,5S,9R,10R,13R,14S,17R)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3R,5R)-2,3,5-trihydroxy-5,6-dimethylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 124903812

Frequently Asked Questions

What is the IUPAC name of (2S,3R,5R,9R,10R,11R,13R,14S,17S)-17-[(2R,3R,5R)-2,3-dihydroxy-5,6-dimethylheptan-2-yl]-2,3,11,14-tetrahydroxy-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,11R,13R,14S,17S)-17-[(2R,3R,5R)-2,3-dihydroxy-5,6-dimethylheptan-2-yl]-2,3,11,14-tetrahydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one (CID 162902952) is (2S,3R,5R,9R,10R,11R,13R,14S,17S)-17-[(2R,3R,5R)-2,3-dihydroxy-5,6-dimethylheptan-2-yl]-2,3,11,14-tetrahydroxy-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,11R,13R,14S,17S)-17-[(2R,3R,5R)-2,3-dihydroxy-5,6-dimethylheptan-2-yl]-2,3,11,14-tetrahydroxy-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,11R,13R,14S,17S)-17-[(2R,3R,5R)-2,3-dihydroxy-5,6-dimethylheptan-2-yl]-2,3,11,14-tetrahydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one is CC(C)[C@H](C)C[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3[C@H](O)C[C@]12C.
What is the InChIKey of (2S,3R,5R,9R,10R,11R,13R,14S,17S)-17-[(2R,3R,5R)-2,3-dihydroxy-5,6-dimethylheptan-2-yl]-2,3,11,14-tetrahydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one?
The InChIKey is SNXLRGKKELEIRO-SRBNXTJBSA-N. The full InChI is InChI=1S/C28H46O7/c1-14(2)15(3)9-23(33)27(6,34)22-7-8-28(35)17-11-18(29)16-10-19(30)20(31)12-25(16,4)24(17)21(32)13-26(22,28)5/h11,14-16,19-24,30-35H,7-10,12-13H2,1-6H3/t15-,16+,19-,20+,21-,22+,23-,24-,25+,26-,27-,28-/m1/s1.
What are the key properties of (2S,3R,5R,9R,10R,11R,13R,14S,17S)-17-[(2R,3R,5R)-2,3-dihydroxy-5,6-dimethylheptan-2-yl]-2,3,11,14-tetrahydroxy-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,11R,13R,14S,17S)-17-[(2R,3R,5R)-2,3-dihydroxy-5,6-dimethylheptan-2-yl]-2,3,11,14-tetrahydroxy-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 494.67 g/mol, XLogP of 1.96, 5 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,5R,9R,10R,11R,13R,14S,17S)-17-[(2R,3R,5R)-2,3-dihydroxy-5,6-dimethylheptan-2-yl]-2,3,11,14-tetrahydroxy-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 162902952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).