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

C27H42O7 — CID 154204175

IUPAC(2S,3S,5S,10S,13R,14S,17S)-17-[(2R,3R)-2,3-dihydroxy-6-methylheptan-2-yl]-2,3,4,14-tetrahydroxy-10,13-dimethyl-2,3,4,5,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-6-one
SMILESCC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C(O)[C@@H](O)[C@@H](O)C[C@]4(C)C3=CC[C@]12C
InChIInChI=1S/C27H42O7/c1-14(2)6-7-20(30)26(5,33)19-9-11-27(34)16-12-17(28)21-23(32)22(31)18(29)13-24(21,3)15(16)8-10-25(19,27)4/h8,12,14,18-23,29-34H,6-7,9-11,13H2,1-5H3/t18-,19-,20+,21+,22-,23?,24+,25+,26+,27+/m0/s1
InChIKeyURATWVYCQSZIIJ-XJOWFGPPSA-N
MW478.63 g/mol
LogP1.63
Rot. Bonds5

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

(2S,3S,5S,10S,13R,14S,17S)-17-[(2R,3R)-2,3-dihydroxy-6-methylheptan-2-yl]-2,3,4,14-tetrahydroxy-10,13-dimethyl-2,3,4,5,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-6-one (PubChem CID 154204175) has the molecular formula C27H42O7 and a molecular weight of 478.63 g/mol. Its IUPAC name is (2S,3S,5S,10S,13R,14S,17S)-17-[(2R,3R)-2,3-dihydroxy-6-methylheptan-2-yl]-2,3,4,14-tetrahydroxy-10,13-dimethyl-2,3,4,5,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-6-one.

Molecular Properties

Compound Name(2S,3S,5S,10S,13R,14S,17S)-17-[(2R,3R)-2,3-dihydroxy-6-methylheptan-2-yl]-2,3,4,14-tetrahydroxy-10,13-dimethyl-2,3,4,5,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-6-one
PubChem CID154204175
Molecular FormulaC27H42O7
Molecular Weight478.63 g/mol
Exact Mass478.29
IUPAC Name(2S,3S,5S,10S,13R,14S,17S)-17-[(2R,3R)-2,3-dihydroxy-6-methylheptan-2-yl]-2,3,4,14-tetrahydroxy-10,13-dimethyl-2,3,4,5,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-6-one
SMILESCC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C(O)[C@@H](O)[C@@H](O)C[C@]4(C)C3=CC[C@]12C
InChIInChI=1S/C27H42O7/c1-14(2)6-7-20(30)26(5,33)19-9-11-27(34)16-12-17(28)21-23(32)22(31)18(29)13-24(21,3)15(16)8-10-25(19,27)4/h8,12,14,18-23,29-34H,6-7,9-11,13H2,1-5H3/t18-,19-,20+,21+,22-,23?,24+,25+,26+,27+/m0/s1
InChIKeyURATWVYCQSZIIJ-XJOWFGPPSA-N
XLogP1.63
TPSA138.45 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.63
LogP ≤ 51.63
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,5S,10S,13R,14S,17S)-17-[(2R,3R)-2,3-dihydroxy-6-methylheptan-2-yl]-2,3,4,14-tetrahydroxy-10,13-dimethyl-2,3,4,5,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-6-one?
The IUPAC name of (2S,3S,5S,10S,13R,14S,17S)-17-[(2R,3R)-2,3-dihydroxy-6-methylheptan-2-yl]-2,3,4,14-tetrahydroxy-10,13-dimethyl-2,3,4,5,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-6-one (CID 154204175) is (2S,3S,5S,10S,13R,14S,17S)-17-[(2R,3R)-2,3-dihydroxy-6-methylheptan-2-yl]-2,3,4,14-tetrahydroxy-10,13-dimethyl-2,3,4,5,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-6-one.
What is the SMILES notation for (2S,3S,5S,10S,13R,14S,17S)-17-[(2R,3R)-2,3-dihydroxy-6-methylheptan-2-yl]-2,3,4,14-tetrahydroxy-10,13-dimethyl-2,3,4,5,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-6-one?
The canonical SMILES for (2S,3S,5S,10S,13R,14S,17S)-17-[(2R,3R)-2,3-dihydroxy-6-methylheptan-2-yl]-2,3,4,14-tetrahydroxy-10,13-dimethyl-2,3,4,5,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-6-one is CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C(O)[C@@H](O)[C@@H](O)C[C@]4(C)C3=CC[C@]12C.
What is the InChIKey of (2S,3S,5S,10S,13R,14S,17S)-17-[(2R,3R)-2,3-dihydroxy-6-methylheptan-2-yl]-2,3,4,14-tetrahydroxy-10,13-dimethyl-2,3,4,5,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-6-one?
The InChIKey is URATWVYCQSZIIJ-XJOWFGPPSA-N. The full InChI is InChI=1S/C27H42O7/c1-14(2)6-7-20(30)26(5,33)19-9-11-27(34)16-12-17(28)21-23(32)22(31)18(29)13-24(21,3)15(16)8-10-25(19,27)4/h8,12,14,18-23,29-34H,6-7,9-11,13H2,1-5H3/t18-,19-,20+,21+,22-,23?,24+,25+,26+,27+/m0/s1.
What are the key properties of (2S,3S,5S,10S,13R,14S,17S)-17-[(2R,3R)-2,3-dihydroxy-6-methylheptan-2-yl]-2,3,4,14-tetrahydroxy-10,13-dimethyl-2,3,4,5,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-6-one?
(2S,3S,5S,10S,13R,14S,17S)-17-[(2R,3R)-2,3-dihydroxy-6-methylheptan-2-yl]-2,3,4,14-tetrahydroxy-10,13-dimethyl-2,3,4,5,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-6-one has a molecular weight of 478.63 g/mol, XLogP of 1.63, 5 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,5S,10S,13R,14S,17S)-17-[(2R,3R)-2,3-dihydroxy-6-methylheptan-2-yl]-2,3,4,14-tetrahydroxy-10,13-dimethyl-2,3,4,5,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-6-one is sourced from PubChem (CID 154204175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).