CID 176937236

C55H99BO5S — CID 176937236

IUPAC—
SMILES[B]CCCCCCOS(C)(C)OC(CC[C@@H](C)C1CCC2C3CCC4C[C@H](OC(=O)C(C)(C)C)CCC4(C)C3CCC21C)OCCCCCCCC/C=C\C/C=C\CCCCC
InChIInChI=1S/C55H99BO5S/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-28-41-58-51(61-62(8,9)59-42-29-26-24-27-40-56)35-30-44(2)48-33-34-49-47-32-31-45-43-46(60-52(57)53(3,4)5)36-38-54(45,6)50(47)37-39-55(48,49)7/h14-15,17-18,44-51H,10-13,16,19-43H2,1-9H3/b15-14-,18-17-/t44-,45?,46-,47?,48?,49?,50?,51?,54?,55?/m1/s1
InChIKeyYLEXUPBAFQRIFO-UXVCPSCESA-N
MW883.27 g/mol
LogP16.25
Rot. Bonds30

About CID 176937236

CID 176937236 (PubChem CID 176937236) has the molecular formula C55H99BO5S and a molecular weight of 883.27 g/mol.

Molecular Properties

Compound NameCID 176937236
PubChem CID176937236
Molecular FormulaC55H99BO5S
Molecular Weight883.27 g/mol
Exact Mass882.73
IUPAC Name—
SMILES[B]CCCCCCOS(C)(C)OC(CC[C@@H](C)C1CCC2C3CCC4C[C@H](OC(=O)C(C)(C)C)CCC4(C)C3CCC21C)OCCCCCCCC/C=C\C/C=C\CCCCC
InChIInChI=1S/C55H99BO5S/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-28-41-58-51(61-62(8,9)59-42-29-26-24-27-40-56)35-30-44(2)48-33-34-49-47-32-31-45-43-46(60-52(57)53(3,4)5)36-38-54(45,6)50(47)37-39-55(48,49)7/h14-15,17-18,44-51H,10-13,16,19-43H2,1-9H3/b15-14-,18-17-/t44-,45?,46-,47?,48?,49?,50?,51?,54?,55?/m1/s1
InChIKeyYLEXUPBAFQRIFO-UXVCPSCESA-N
XLogP16.25
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds30
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500883.27
LogP ≤ 516.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R,5S)-5,6-dimethylheptan-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] (9Z,12Z)-octadeca-9,12-dienoate
CID 69168423
[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (9Z,12Z)-octadeca-9,12-dienoate
CID 69167517
[(3S,5S,8S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2-dimethylpropanoate
CID 177101509
(4R)-4-[(3R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-[(Z)-octadec-9-enoyl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 11534706
[(8R,9S,10S,13R,14S,17R)-17-[(2R,5S)-5,6-dimethylheptan-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] tetracos-2-enoate
CID 90828005
octadec-9-enyl (4R)-4-[(3R,10S,13R)-3-methoxy-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 176937209
[(8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-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] tetracos-2-enoate
CID 90985793
[(3R,10S,13R,17R)-10,13-dimethyl-17-[(2R)-5-[[(Z)-octadec-9-enyl]amino]-5-oxopentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-ethylcarbamate
CID 137487587
[(3R,5S,8S,14S,17R)-17-[5-[2-[[(E)-dodec-10-enoyl]amino]ethylamino]-5-oxopentan-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] decanoate
CID 69177999
[(8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylheptan-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] dodecanoate
CID 66930433
[(8R,9S,10S,13R,14S,17R)-17-[(2R,5S)-5,6-dimethylheptan-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] hexadecanoate
CID 69168316
[(8R,9S,10S,13R,14S,17R)-17-[(2R,5S)-5,6-dimethylheptan-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] octanoate
CID 69168624

Frequently Asked Questions

What is the IUPAC name of CID 176937236?
The IUPAC name of CID 176937236 (CID 176937236) is not available.
What is the SMILES notation for CID 176937236?
The canonical SMILES for CID 176937236 is [B]CCCCCCOS(C)(C)OC(CC[C@@H](C)C1CCC2C3CCC4C[C@H](OC(=O)C(C)(C)C)CCC4(C)C3CCC21C)OCCCCCCCC/C=C\C/C=C\CCCCC.
What is the InChIKey of CID 176937236?
The InChIKey is YLEXUPBAFQRIFO-UXVCPSCESA-N. The full InChI is InChI=1S/C55H99BO5S/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-28-41-58-51(61-62(8,9)59-42-29-26-24-27-40-56)35-30-44(2)48-33-34-49-47-32-31-45-43-46(60-52(57)53(3,4)5)36-38-54(45,6)50(47)37-39-55(48,49)7/h14-15,17-18,44-51H,10-13,16,19-43H2,1-9H3/b15-14-,18-17-/t44-,45?,46-,47?,48?,49?,50?,51?,54?,55?/m1/s1.
What are the key properties of CID 176937236?
CID 176937236 has a molecular weight of 883.27 g/mol, XLogP of 16.25, 30 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176937236 is sourced from PubChem (CID 176937236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).