CID 23631371

C32H50O8 — CID 23631371

IUPAC—
SMILESCC(=O)O[C@H]1C[C@H]2[C@@H](CC[C@@H]3CC4(CC[C@@]32C)OOC2(CCCCC2)OO4)[C@@H]2CC[C@H]([C@H](C)CCC(=O)O)[C@@]12C
InChIInChI=1S/C32H50O8/c1-20(8-13-28(34)35)24-11-12-25-23-10-9-22-19-32(39-37-31(38-40-32)14-6-5-7-15-31)17-16-29(22,3)26(23)18-27(30(24,25)4)36-21(2)33/h20,22-27H,5-19H2,1-4H3,(H,34,35)/t20-,22-,23+,24-,25+,26+,27+,29+,30-/m1/s1
InChIKeyCHLMOZPCWMPLKG-YSSIKYIBSA-N
MW562.74 g/mol
LogP6.95
Rot. Bonds5

About CID 23631371

CID 23631371 (PubChem CID 23631371) has the molecular formula C32H50O8 and a molecular weight of 562.74 g/mol.

Molecular Properties

Compound NameCID 23631371
PubChem CID23631371
Molecular FormulaC32H50O8
Molecular Weight562.74 g/mol
Exact Mass562.35
IUPAC Name—
SMILESCC(=O)O[C@H]1C[C@H]2[C@@H](CC[C@@H]3CC4(CC[C@@]32C)OOC2(CCCCC2)OO4)[C@@H]2CC[C@H]([C@H](C)CCC(=O)O)[C@@]12C
InChIInChI=1S/C32H50O8/c1-20(8-13-28(34)35)24-11-12-25-23-10-9-22-19-32(39-37-31(38-40-32)14-6-5-7-15-31)17-16-29(22,3)26(23)18-27(30(24,25)4)36-21(2)33/h20,22-27H,5-19H2,1-4H3,(H,34,35)/t20-,22-,23+,24-,25+,26+,27+,29+,30-/m1/s1
InChIKeyCHLMOZPCWMPLKG-YSSIKYIBSA-N
XLogP6.95
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.74
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

CID 10985072
CID 10985072
methyl (4R)-4-[(5R,8R,9R,10S,12S,13R,14R,17S)-12-acetyloxy-3,3-dimethoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 125031954
methyl (4R)-4-[(5R,8R,9S,10S,12S,13R,14S,17R)-12-acetyloxy-3,3-dihydroperoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 23631717
(4R)-4-[(3R,5R,8R,10S,13R,14S,17R)-3-acetyloxy-12-tert-butylperoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 53307111
methyl 4-[(5R,12R)-12-acetyloxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 45048441
CID 20801319
CID 20801319
(4R)-4-[(8R,9S,10S,12R,13R,14S,17R)-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 154275581
(4R)-4-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 95371723
(4R)-4-[(5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-diacetyloxy-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 101183557
(4R)-4-[(5S,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-12-[2,2,2-tris(ethenoxy)ethoxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 67457491
(4R)-4-[(3S,5R,8R,10S,13R)-3-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 155454665
[(8R,9S,10S,13R,14S,17R)-12-acetyloxy-17-[(2R)-5,5-diphenylpentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 57373472

Frequently Asked Questions

What is the IUPAC name of CID 23631371?
The IUPAC name of CID 23631371 (CID 23631371) is not available.
What is the SMILES notation for CID 23631371?
The canonical SMILES for CID 23631371 is CC(=O)O[C@H]1C[C@H]2[C@@H](CC[C@@H]3CC4(CC[C@@]32C)OOC2(CCCCC2)OO4)[C@@H]2CC[C@H]([C@H](C)CCC(=O)O)[C@@]12C.
What is the InChIKey of CID 23631371?
The InChIKey is CHLMOZPCWMPLKG-YSSIKYIBSA-N. The full InChI is InChI=1S/C32H50O8/c1-20(8-13-28(34)35)24-11-12-25-23-10-9-22-19-32(39-37-31(38-40-32)14-6-5-7-15-31)17-16-29(22,3)26(23)18-27(30(24,25)4)36-21(2)33/h20,22-27H,5-19H2,1-4H3,(H,34,35)/t20-,22-,23+,24-,25+,26+,27+,29+,30-/m1/s1.
What are the key properties of CID 23631371?
CID 23631371 has a molecular weight of 562.74 g/mol, XLogP of 6.95, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 23631371 is sourced from PubChem (CID 23631371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).