[(3S,4S,5S,9R,10S,13R,14R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-4,10,13-trimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (Z)-hexadec-11-enoate

C45H78O2 — CID 162908151

IUPAC[(3S,4S,5S,9R,10S,13R,14R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-4,10,13-trimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (Z)-hexadec-11-enoate
SMILESCCCC/C=C\CCCCCCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H]([C@H](C)CC[C@H](C)C(C)C)CC[C@H]4C3=CC[C@H]2[C@@H]1C
InChIInChI=1S/C45H78O2/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-43(46)47-42-30-32-45(8)39(36(42)6)26-25-37-40-28-27-38(44(40,7)31-29-41(37)45)35(5)24-23-34(4)33(2)3/h12-13,25,33-36,38-42H,9-11,14-24,26-32H2,1-8H3/b13-12-/t34-,35+,36-,38+,39-,40-,41-,42-,44+,45-/m0/s1
InChIKeyBBRMXPHIWPVPFL-VDBPSNCMSA-N
MW651.12 g/mol
LogP13.69
Rot. Bonds19

About [(3S,4S,5S,9R,10S,13R,14R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-4,10,13-trimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (Z)-hexadec-11-enoate

[(3S,4S,5S,9R,10S,13R,14R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-4,10,13-trimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (Z)-hexadec-11-enoate (PubChem CID 162908151) has the molecular formula C45H78O2 and a molecular weight of 651.12 g/mol. Its IUPAC name is [(3S,4S,5S,9R,10S,13R,14R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-4,10,13-trimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (Z)-hexadec-11-enoate.

Molecular Properties

Compound Name[(3S,4S,5S,9R,10S,13R,14R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-4,10,13-trimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (Z)-hexadec-11-enoate
PubChem CID162908151
Molecular FormulaC45H78O2
Molecular Weight651.12 g/mol
Exact Mass650.60
IUPAC Name[(3S,4S,5S,9R,10S,13R,14R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-4,10,13-trimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (Z)-hexadec-11-enoate
SMILESCCCC/C=C\CCCCCCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H]([C@H](C)CC[C@H](C)C(C)C)CC[C@H]4C3=CC[C@H]2[C@@H]1C
InChIInChI=1S/C45H78O2/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-43(46)47-42-30-32-45(8)39(36(42)6)26-25-37-40-28-27-38(44(40,7)31-29-41(37)45)35(5)24-23-34(4)33(2)3/h12-13,25,33-36,38-42H,9-11,14-24,26-32H2,1-8H3/b13-12-/t34-,35+,36-,38+,39-,40-,41-,42-,44+,45-/m0/s1
InChIKeyBBRMXPHIWPVPFL-VDBPSNCMSA-N
XLogP13.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.12
LogP ≤ 513.69
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 [(3S,4S,5S,9R,10S,13R,14R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-4,10,13-trimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (Z)-hexadec-11-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S,5S,9R,10S,13R,14R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-4,10,13-trimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (Z)-hexadec-11-enoate?
The IUPAC name of [(3S,4S,5S,9R,10S,13R,14R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-4,10,13-trimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (Z)-hexadec-11-enoate (CID 162908151) is [(3S,4S,5S,9R,10S,13R,14R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-4,10,13-trimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (Z)-hexadec-11-enoate.
What is the SMILES notation for [(3S,4S,5S,9R,10S,13R,14R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-4,10,13-trimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (Z)-hexadec-11-enoate?
The canonical SMILES for [(3S,4S,5S,9R,10S,13R,14R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-4,10,13-trimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (Z)-hexadec-11-enoate is CCCC/C=C\CCCCCCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H]([C@H](C)CC[C@H](C)C(C)C)CC[C@H]4C3=CC[C@H]2[C@@H]1C.
What is the InChIKey of [(3S,4S,5S,9R,10S,13R,14R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-4,10,13-trimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (Z)-hexadec-11-enoate?
The InChIKey is BBRMXPHIWPVPFL-VDBPSNCMSA-N. The full InChI is InChI=1S/C45H78O2/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-43(46)47-42-30-32-45(8)39(36(42)6)26-25-37-40-28-27-38(44(40,7)31-29-41(37)45)35(5)24-23-34(4)33(2)3/h12-13,25,33-36,38-42H,9-11,14-24,26-32H2,1-8H3/b13-12-/t34-,35+,36-,38+,39-,40-,41-,42-,44+,45-/m0/s1.
What are the key properties of [(3S,4S,5S,9R,10S,13R,14R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-4,10,13-trimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (Z)-hexadec-11-enoate?
[(3S,4S,5S,9R,10S,13R,14R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-4,10,13-trimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (Z)-hexadec-11-enoate has a molecular weight of 651.12 g/mol, XLogP of 13.69, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,5S,9R,10S,13R,14R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-4,10,13-trimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (Z)-hexadec-11-enoate is sourced from PubChem (CID 162908151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).