CID 10985072

C35H54O10 — CID 10985072

IUPAC—
SMILESCC(=O)O[C@H]1C[C@H]2[C@@H]([C@H](OC(C)=O)C[C@@H]3CC4(CC[C@@]32C)OOC2(CCCCC2C)OO4)[C@@H]2CC[C@H]([C@H](C)CCC(=O)O)[C@@]12C
InChIInChI=1S/C35H54O10/c1-20(10-13-30(38)39)25-11-12-26-31-27(18-29(33(25,26)6)41-23(4)37)32(5)15-16-34(19-24(32)17-28(31)40-22(3)36)42-44-35(45-43-34)14-8-7-9-21(35)2/h20-21,24-29,31H,7-19H2,1-6H3,(H,38,39)/t20-,21?,24-,25-,26+,27+,28-,29+,31+,32+,33-,34?,35?/m1/s1
InChIKeyIHRXEWZCLBMYTC-PCXZMFJKSA-N
MW634.81 g/mol
LogP6.74
Rot. Bonds6

About CID 10985072

CID 10985072 (PubChem CID 10985072) has the molecular formula C35H54O10 and a molecular weight of 634.81 g/mol.

Molecular Properties

Compound NameCID 10985072
PubChem CID10985072
Molecular FormulaC35H54O10
Molecular Weight634.81 g/mol
Exact Mass634.37
IUPAC Name—
SMILESCC(=O)O[C@H]1C[C@H]2[C@@H]([C@H](OC(C)=O)C[C@@H]3CC4(CC[C@@]32C)OOC2(CCCCC2C)OO4)[C@@H]2CC[C@H]([C@H](C)CCC(=O)O)[C@@]12C
InChIInChI=1S/C35H54O10/c1-20(10-13-30(38)39)25-11-12-26-31-27(18-29(33(25,26)6)41-23(4)37)32(5)15-16-34(19-24(32)17-28(31)40-22(3)36)42-44-35(45-43-34)14-8-7-9-21(35)2/h20-21,24-29,31H,7-19H2,1-6H3,(H,38,39)/t20-,21?,24-,25-,26+,27+,28-,29+,31+,32+,33-,34?,35?/m1/s1
InChIKeyIHRXEWZCLBMYTC-PCXZMFJKSA-N
XLogP6.74
TPSA126.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.81
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

CID 20801319
CID 20801319
CID 23631371
CID 23631371
(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
methyl (4R)-4-[(3S,5R,7R,8S,9R,10S,12R,13R,14R,17S)-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]pentanoate
CID 124897018
methyl (4S)-4-[(3S,5R,7R,8R,9S,10S,12R,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]pentanoate
CID 99572931
methyl 4-[(3R,5S,7R,12R)-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]pentanoate
CID 6428113
methyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14R,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]pentanoate
CID 9499567
methyl (4R)-4-[(3R,5S,7R,8R,9R,10S,12S,13R,14R,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]pentanoate
CID 9499563
methyl 4-(7,12-diacetyloxy-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 622803
[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-diacetyloxy-10,13-dimethyl-17-[(2R)-5-oxo-5-phenylpentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 102100306
(4R)-4-[(5R,7R,8R,9S,10S,12S,13R,14S,17R)-12-acetyloxy-10,13-dimethyl-3-oxo-7-sulfonatooxy-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 23259490

Frequently Asked Questions

What is the IUPAC name of CID 10985072?
The IUPAC name of CID 10985072 (CID 10985072) is not available.
What is the SMILES notation for CID 10985072?
The canonical SMILES for CID 10985072 is CC(=O)O[C@H]1C[C@H]2[C@@H]([C@H](OC(C)=O)C[C@@H]3CC4(CC[C@@]32C)OOC2(CCCCC2C)OO4)[C@@H]2CC[C@H]([C@H](C)CCC(=O)O)[C@@]12C.
What is the InChIKey of CID 10985072?
The InChIKey is IHRXEWZCLBMYTC-PCXZMFJKSA-N. The full InChI is InChI=1S/C35H54O10/c1-20(10-13-30(38)39)25-11-12-26-31-27(18-29(33(25,26)6)41-23(4)37)32(5)15-16-34(19-24(32)17-28(31)40-22(3)36)42-44-35(45-43-34)14-8-7-9-21(35)2/h20-21,24-29,31H,7-19H2,1-6H3,(H,38,39)/t20-,21?,24-,25-,26+,27+,28-,29+,31+,32+,33-,34?,35?/m1/s1.
What are the key properties of CID 10985072?
CID 10985072 has a molecular weight of 634.81 g/mol, XLogP of 6.74, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 10985072 is sourced from PubChem (CID 10985072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).