[(3S,10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (10E,12Z)-9-hydroperoxyoctadeca-10,12-dienoate

C45H76O4 — CID 71684439

IUPAC[(3S,10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (10E,12Z)-9-hydroperoxyoctadeca-10,12-dienoate
SMILESCCCCC/C=C\C=C\C(CCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CCC3C4CCC(C(C)CCCC(C)C)[C@@]4(C)CCC32)C1)OO
InChIInChI=1S/C45H76O4/c1-7-8-9-10-11-13-16-22-37(49-47)23-17-14-12-15-18-24-43(46)48-38-29-31-44(5)36(33-38)25-26-39-41-28-27-40(35(4)21-19-20-34(2)3)45(41,6)32-30-42(39)44/h11,13,16,22,25,34-35,37-42,47H,7-10,12,14-15,17-21,23-24,26-33H2,1-6H3/b13-11-,22-16+/t35?,37?,38-,39?,40?,41?,42?,44-,45+/m0/s1
InChIKeyPJEDIANARLMFBK-OQLJGWKZSA-N
MW681.10 g/mol
LogP13.22
Rot. Bonds21

About [(3S,10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (10E,12Z)-9-hydroperoxyoctadeca-10,12-dienoate

[(3S,10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (10E,12Z)-9-hydroperoxyoctadeca-10,12-dienoate (PubChem CID 71684439) has the molecular formula C45H76O4 and a molecular weight of 681.10 g/mol. Its IUPAC name is [(3S,10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (10E,12Z)-9-hydroperoxyoctadeca-10,12-dienoate.

Molecular Properties

Compound Name[(3S,10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (10E,12Z)-9-hydroperoxyoctadeca-10,12-dienoate
PubChem CID71684439
Molecular FormulaC45H76O4
Molecular Weight681.10 g/mol
Exact Mass680.57
IUPAC Name[(3S,10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (10E,12Z)-9-hydroperoxyoctadeca-10,12-dienoate
SMILESCCCCC/C=C\C=C\C(CCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CCC3C4CCC(C(C)CCCC(C)C)[C@@]4(C)CCC32)C1)OO
InChIInChI=1S/C45H76O4/c1-7-8-9-10-11-13-16-22-37(49-47)23-17-14-12-15-18-24-43(46)48-38-29-31-44(5)36(33-38)25-26-39-41-28-27-40(35(4)21-19-20-34(2)3)45(41,6)32-30-42(39)44/h11,13,16,22,25,34-35,37-42,47H,7-10,12,14-15,17-21,23-24,26-33H2,1-6H3/b13-11-,22-16+/t35?,37?,38-,39?,40?,41?,42?,44-,45+/m0/s1
InChIKeyPJEDIANARLMFBK-OQLJGWKZSA-N
XLogP13.22
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.10
LogP ≤ 513.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [(3S,10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (10E,12Z)-9-hydroperoxyoctadeca-10,12-dienoate with MolForge

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Related Compounds

[(3S,10R,13R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-docos-13-enoate
CID 25255831
[(3R,8R,9R,10S,13S,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (Z)-octadec-9-enoate
CID 44602420
[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] icos-11-enoate
CID 73229499
[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (Z)-octadec-9-enoate
CID 5379501
[(3S,8S,9S,10R,13R,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (Z)-octadec-9-enoate
CID 124904679
[(3R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (9Z,12Z)-octadeca-9,12-dienoate
CID 99565635
[(3S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
CID 131801658
[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (9Z,12Z)-octadeca-9,12-dienoate
CID 22833537
[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
CID 69168547
[(3R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (5Z,8E,11E,14E)-icosa-5,8,11,14-tetraenoate
CID 125183237
chloroform;[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] octadec-9-enoate
CID 67759657
[(3R,8S,9R,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] dodecanoate
CID 125128063

Frequently Asked Questions

What is the IUPAC name of [(3S,10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (10E,12Z)-9-hydroperoxyoctadeca-10,12-dienoate?
The IUPAC name of [(3S,10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (10E,12Z)-9-hydroperoxyoctadeca-10,12-dienoate (CID 71684439) is [(3S,10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (10E,12Z)-9-hydroperoxyoctadeca-10,12-dienoate.
What is the SMILES notation for [(3S,10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (10E,12Z)-9-hydroperoxyoctadeca-10,12-dienoate?
The canonical SMILES for [(3S,10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (10E,12Z)-9-hydroperoxyoctadeca-10,12-dienoate is CCCCC/C=C\C=C\C(CCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CCC3C4CCC(C(C)CCCC(C)C)[C@@]4(C)CCC32)C1)OO.
What is the InChIKey of [(3S,10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (10E,12Z)-9-hydroperoxyoctadeca-10,12-dienoate?
The InChIKey is PJEDIANARLMFBK-OQLJGWKZSA-N. The full InChI is InChI=1S/C45H76O4/c1-7-8-9-10-11-13-16-22-37(49-47)23-17-14-12-15-18-24-43(46)48-38-29-31-44(5)36(33-38)25-26-39-41-28-27-40(35(4)21-19-20-34(2)3)45(41,6)32-30-42(39)44/h11,13,16,22,25,34-35,37-42,47H,7-10,12,14-15,17-21,23-24,26-33H2,1-6H3/b13-11-,22-16+/t35?,37?,38-,39?,40?,41?,42?,44-,45+/m0/s1.
What are the key properties of [(3S,10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (10E,12Z)-9-hydroperoxyoctadeca-10,12-dienoate?
[(3S,10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (10E,12Z)-9-hydroperoxyoctadeca-10,12-dienoate has a molecular weight of 681.10 g/mol, XLogP of 13.22, 21 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (10E,12Z)-9-hydroperoxyoctadeca-10,12-dienoate is sourced from PubChem (CID 71684439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).