2,3,14-trihydroxy-17-(6-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-2,3,9,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-6-one

C27H42O5 — CID 162888827

IUPAC2,3,14-trihydroxy-17-(6-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-2,3,9,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-6-one
SMILESCC(CCCC(C)(C)O)C1CCC2(O)C3=CC(=O)C4=CC(O)C(O)CC4(C)C3CCC12C
InChIInChI=1S/C27H42O5/c1-16(7-6-10-24(2,3)31)17-9-12-27(32)19-13-21(28)20-14-22(29)23(30)15-25(20,4)18(19)8-11-26(17,27)5/h13-14,16-18,22-23,29-32H,6-12,15H2,1-5H3
InChIKeyHRSCYVHZLUCLNT-UHFFFAOYSA-N
MW446.63 g/mol
LogP3.69
Rot. Bonds5

About 2,3,14-trihydroxy-17-(6-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-2,3,9,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-6-one

2,3,14-trihydroxy-17-(6-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-2,3,9,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-6-one (PubChem CID 162888827) has the molecular formula C27H42O5 and a molecular weight of 446.63 g/mol. Its IUPAC name is 2,3,14-trihydroxy-17-(6-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-2,3,9,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-6-one.

Molecular Properties

Compound Name2,3,14-trihydroxy-17-(6-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-2,3,9,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-6-one
PubChem CID162888827
Molecular FormulaC27H42O5
Molecular Weight446.63 g/mol
Exact Mass446.30
IUPAC Name2,3,14-trihydroxy-17-(6-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-2,3,9,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-6-one
SMILESCC(CCCC(C)(C)O)C1CCC2(O)C3=CC(=O)C4=CC(O)C(O)CC4(C)C3CCC12C
InChIInChI=1S/C27H42O5/c1-16(7-6-10-24(2,3)31)17-9-12-27(32)19-13-21(28)20-14-22(29)23(30)15-25(20,4)18(19)8-11-26(17,27)5/h13-14,16-18,22-23,29-32H,6-12,15H2,1-5H3
InChIKeyHRSCYVHZLUCLNT-UHFFFAOYSA-N
XLogP3.69
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.63
LogP ≤ 53.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 2,3,14-trihydroxy-17-(6-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-2,3,9,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-6-one with MolForge

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Related Compounds

(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
[6-hydroxy-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] dihydrogen phosphate
CID 53462301
(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
(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
(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,5R,9R,10R,13R,14S,17R)-17-[(2S,3R)-3,6-dihydroxy-6-methylheptan-2-yl]-2,14-dihydroxy-10,13-dimethyl-1,2,4,5,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthrene-3,6-dione
CID 5460083
(6S)-2,5-dihydroxy-2-methyl-6-[(2S,3R,5R,9R,10R,13R,14S,17R)-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]heptanoic acid
CID 54306861
(5R,6S)-2,5-dihydroxy-2-methyl-6-[(2S,3R,5R,10R,13R,14S,17R)-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]heptanoic acid
CID 58592148
(3S,3aR,6S,9bS)-6-[(2S,3R)-2,3-dihydroxybutyl]-9b-hydroxy-3a,6-dimethyl-3-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,5a,7-hexahydro-1H-cyclopenta[a]naphthalen-8-one
CID 71058333
2,3,14-trihydroxy-17-(5-hydroxy-3,5-dimethylhexan-2-yl)-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 78146448
(4R,8S,9S,10R,13R,14S,17R)-3,3,4-trihydroxy-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,4,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-one
CID 175448766

Frequently Asked Questions

What is the IUPAC name of 2,3,14-trihydroxy-17-(6-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-2,3,9,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-6-one?
The IUPAC name of 2,3,14-trihydroxy-17-(6-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-2,3,9,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-6-one (CID 162888827) is 2,3,14-trihydroxy-17-(6-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-2,3,9,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-6-one.
What is the SMILES notation for 2,3,14-trihydroxy-17-(6-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-2,3,9,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-6-one?
The canonical SMILES for 2,3,14-trihydroxy-17-(6-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-2,3,9,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-6-one is CC(CCCC(C)(C)O)C1CCC2(O)C3=CC(=O)C4=CC(O)C(O)CC4(C)C3CCC12C.
What is the InChIKey of 2,3,14-trihydroxy-17-(6-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-2,3,9,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-6-one?
The InChIKey is HRSCYVHZLUCLNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42O5/c1-16(7-6-10-24(2,3)31)17-9-12-27(32)19-13-21(28)20-14-22(29)23(30)15-25(20,4)18(19)8-11-26(17,27)5/h13-14,16-18,22-23,29-32H,6-12,15H2,1-5H3.
What are the key properties of 2,3,14-trihydroxy-17-(6-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-2,3,9,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-6-one?
2,3,14-trihydroxy-17-(6-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-2,3,9,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-6-one has a molecular weight of 446.63 g/mol, XLogP of 3.69, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,14-trihydroxy-17-(6-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-2,3,9,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-6-one is sourced from PubChem (CID 162888827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).