CID 140616983

C29H36O10 — CID 140616983

IUPAC—
SMILESCC(=O)[C@H]1CCC2C3CC=C4C[C@H](O)C5(OC(=O)CCC(=O)O5)C5(OC(=O)CCC(=O)O5)[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C29H36O10/c1-15(30)18-6-7-19-17-5-4-16-14-21(31)28(36-22(32)8-9-23(33)37-28)29(38-24(34)10-11-25(35)39-29)27(16,3)20(17)12-13-26(18,19)2/h4,17-21,31H,5-14H2,1-3H3/t17?,18-,19?,20?,21+,26-,27+/m1/s1
InChIKeyOVZVHBRVNPETMD-XMCYDNSWSA-N
MW544.60 g/mol
LogP2.89
Rot. Bonds1

About CID 140616983

CID 140616983 (PubChem CID 140616983) has the molecular formula C29H36O10 and a molecular weight of 544.60 g/mol.

Molecular Properties

Compound NameCID 140616983
PubChem CID140616983
Molecular FormulaC29H36O10
Molecular Weight544.60 g/mol
Exact Mass544.23
IUPAC Name—
SMILESCC(=O)[C@H]1CCC2C3CC=C4C[C@H](O)C5(OC(=O)CCC(=O)O5)C5(OC(=O)CCC(=O)O5)[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C29H36O10/c1-15(30)18-6-7-19-17-5-4-16-14-21(31)28(36-22(32)8-9-23(33)37-28)29(38-24(34)10-11-25(35)39-29)27(16,3)20(17)12-13-26(18,19)2/h4,17-21,31H,5-14H2,1-3H3/t17?,18-,19?,20?,21+,26-,27+/m1/s1
InChIKeyOVZVHBRVNPETMD-XMCYDNSWSA-N
XLogP2.89
TPSA142.50 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.60
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

1-[(8S,9S,10R,13S,14S,17S)-1,1,2,2-tetrabromo-3-hydroxy-10,13-dimethyl-4,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 123432953
1-(1,1,3-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)ethanone
CID 68753674
1-[(3S,13S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 148819576
1-[(10R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 148819580
1-[(3R,8R,9R,10S,13R,14R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 10686918
1-[(3R,8R,9S,10R,13S,14R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 162915821
actinium;1-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone
CID 20593833
(1S,2R,11S,12S,15S,16S)-15-acetyl-2,16-dimethyltetracyclo[9.7.0.02,8.012,16]octadec-8-en-5-one
CID 53319594
disodium;1-[(8R,9R,10R,13S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;1-[(10R,13S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;sulfate
CID 70250431
1-[(8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-1-trimethylsilyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 57274171
1-[(8S,9S,10R,13S,14S,17S)-2-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 90302171
1-(10-ethynyl-3-hydroxy-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone
CID 164673873

Frequently Asked Questions

What is the IUPAC name of CID 140616983?
The IUPAC name of CID 140616983 (CID 140616983) is not available.
What is the SMILES notation for CID 140616983?
The canonical SMILES for CID 140616983 is CC(=O)[C@H]1CCC2C3CC=C4C[C@H](O)C5(OC(=O)CCC(=O)O5)C5(OC(=O)CCC(=O)O5)[C@]4(C)C3CC[C@@]21C.
What is the InChIKey of CID 140616983?
The InChIKey is OVZVHBRVNPETMD-XMCYDNSWSA-N. The full InChI is InChI=1S/C29H36O10/c1-15(30)18-6-7-19-17-5-4-16-14-21(31)28(36-22(32)8-9-23(33)37-28)29(38-24(34)10-11-25(35)39-29)27(16,3)20(17)12-13-26(18,19)2/h4,17-21,31H,5-14H2,1-3H3/t17?,18-,19?,20?,21+,26-,27+/m1/s1.
What are the key properties of CID 140616983?
CID 140616983 has a molecular weight of 544.60 g/mol, XLogP of 2.89, 1 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140616983 is sourced from PubChem (CID 140616983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).