[6-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethylheptyl] (Z)-octadec-9-enoate

C46H82O2 — CID 174502863

IUPAC[6-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethylheptyl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCC(C)C(C)CCC(C)[C@H]1CC[C@H]2[C@@H]3CCC4CCCC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C46H82O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-44(47)48-35-38(4)36(2)26-27-37(3)41-30-31-42-40-29-28-39-24-22-23-33-45(39,5)43(40)32-34-46(41,42)6/h14-15,36-43H,7-13,16-35H2,1-6H3/b15-14-/t36?,37?,38?,39?,40-,41+,42-,43-,45-,46+/m0/s1
InChIKeyNQKOPLQHLZXZDG-KKDFVCKWSA-N
MW667.16 g/mol
LogP14.30
Rot. Bonds22

About [6-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethylheptyl] (Z)-octadec-9-enoate

[6-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethylheptyl] (Z)-octadec-9-enoate (PubChem CID 174502863) has the molecular formula C46H82O2 and a molecular weight of 667.16 g/mol. Its IUPAC name is [6-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethylheptyl] (Z)-octadec-9-enoate.

Molecular Properties

Compound Name[6-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethylheptyl] (Z)-octadec-9-enoate
PubChem CID174502863
Molecular FormulaC46H82O2
Molecular Weight667.16 g/mol
Exact Mass666.63
IUPAC Name[6-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethylheptyl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCC(C)C(C)CCC(C)[C@H]1CC[C@H]2[C@@H]3CCC4CCCC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C46H82O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-44(47)48-35-38(4)36(2)26-27-37(3)41-30-31-42-40-29-28-39-24-22-23-33-45(39,5)43(40)32-34-46(41,42)6/h14-15,36-43H,7-13,16-35H2,1-6H3/b15-14-/t36?,37?,38?,39?,40-,41+,42-,43-,45-,46+/m0/s1
InChIKeyNQKOPLQHLZXZDG-KKDFVCKWSA-N
XLogP14.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.16
LogP ≤ 514.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [6-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethylheptyl] (Z)-octadec-9-enoate with MolForge

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Related Compounds

[(3S,6R)-6-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethylheptyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate
CID 143705184
[(6R)-6-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptyl] icosanoate
CID 140988271
[(6R)-6-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptyl] hexacosanoate
CID 162371911
[(3S,6R)-6-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethylheptyl] propanoate
CID 69189781
[(3S,6R)-6-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-propan-2-ylheptyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate
CID 143705236
[(3S,6R)-6-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-propan-2-ylheptyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 143705199
(2R)-2-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]tricosan-5-one
CID 141065784
[(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
N-[4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]icosanamide
CID 174916795
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
acetylene;ethyl (4R)-4-[(13R)-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 142168144
(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

Frequently Asked Questions

What is the IUPAC name of [6-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethylheptyl] (Z)-octadec-9-enoate?
The IUPAC name of [6-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethylheptyl] (Z)-octadec-9-enoate (CID 174502863) is [6-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethylheptyl] (Z)-octadec-9-enoate.
What is the SMILES notation for [6-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethylheptyl] (Z)-octadec-9-enoate?
The canonical SMILES for [6-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethylheptyl] (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OCC(C)C(C)CCC(C)[C@H]1CC[C@H]2[C@@H]3CCC4CCCC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of [6-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethylheptyl] (Z)-octadec-9-enoate?
The InChIKey is NQKOPLQHLZXZDG-KKDFVCKWSA-N. The full InChI is InChI=1S/C46H82O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-44(47)48-35-38(4)36(2)26-27-37(3)41-30-31-42-40-29-28-39-24-22-23-33-45(39,5)43(40)32-34-46(41,42)6/h14-15,36-43H,7-13,16-35H2,1-6H3/b15-14-/t36?,37?,38?,39?,40-,41+,42-,43-,45-,46+/m0/s1.
What are the key properties of [6-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethylheptyl] (Z)-octadec-9-enoate?
[6-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethylheptyl] (Z)-octadec-9-enoate has a molecular weight of 667.16 g/mol, XLogP of 14.30, 22 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethylheptyl] (Z)-octadec-9-enoate is sourced from PubChem (CID 174502863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).