[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

C27H45O9P — CID 53462301

IUPAC[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
SMILESCC(C(CCC(C)(C)O)OP(=O)(O)O)C1CCC2(O)C3=CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C
InChIInChI=1S/C27H45O9P/c1-15(23(36-37(33,34)35)8-9-24(2,3)31)16-7-11-27(32)18-12-20(28)19-13-21(29)22(30)14-25(19,4)17(18)6-10-26(16,27)5/h12,15-17,19,21-23,29-32H,6-11,13-14H2,1-5H3,(H2,33,34,35)
InChIKeyFUMILPJJVXGPIT-UHFFFAOYSA-N
MW544.62 g/mol
LogP2.86
Rot. Bonds7

About [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

[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 (PubChem CID 53462301) has the molecular formula C27H45O9P and a molecular weight of 544.62 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID53462301
Molecular FormulaC27H45O9P
Molecular Weight544.62 g/mol
Exact Mass544.28
IUPAC Name[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
SMILESCC(C(CCC(C)(C)O)OP(=O)(O)O)C1CCC2(O)C3=CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C
InChIInChI=1S/C27H45O9P/c1-15(23(36-37(33,34)35)8-9-24(2,3)31)16-7-11-27(32)18-12-20(28)19-13-21(29)22(30)14-25(19,4)17(18)6-10-26(16,27)5/h12,15-17,19,21-23,29-32H,6-11,13-14H2,1-5H3,(H2,33,34,35)
InChIKeyFUMILPJJVXGPIT-UHFFFAOYSA-N
XLogP2.86
TPSA164.75 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.62
LogP ≤ 52.86
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [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 with MolForge

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Related Compounds

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
(2S,3R,10R,13R,14S,17R)-2,3,14-trihydroxy-17-[(2S,3R)-6-hydroxy-6-methyl-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 11331066
(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
(2S,3R,5R,9R,10R,13R,14S,17R)-17-[(2S,3R)-3,6-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 152755002
2-[(2S,3S,5R,9R,10R,13R,14S,17R)-17-[(2S,3R)-3,6-dihydroxy-6-methylheptan-2-yl]-14-hydroxy-10,13-dimethyl-6-oxo-2-phosphonooxy-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]acetic acid
CID 175960861
(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,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,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

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC(C(CCC(C)(C)O)OP(=O)(O)O)C1CCC2(O)C3=CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C.
What is the InChIKey of [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?
The InChIKey is FUMILPJJVXGPIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45O9P/c1-15(23(36-37(33,34)35)8-9-24(2,3)31)16-7-11-27(32)18-12-20(28)19-13-21(29)22(30)14-25(19,4)17(18)6-10-26(16,27)5/h12,15-17,19,21-23,29-32H,6-11,13-14H2,1-5H3,(H2,33,34,35).
What are the key properties of [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?
[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 has a molecular weight of 544.62 g/mol, XLogP of 2.86, 7 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 53462301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).