[(3R,8R,9S,10R,13R,14S,17R)-17-[(2R,6S)-7-hydroxy-6-methylheptan-2-yl]-4,4,10,13,14-pentamethyl-2,3,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-hexadec-9-enoate

C46H80O3 — CID 10604584

IUPAC[(3R,8R,9S,10R,13R,14S,17R)-17-[(2R,6S)-7-hydroxy-6-methylheptan-2-yl]-4,4,10,13,14-pentamethyl-2,3,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-hexadec-9-enoate
SMILESCCCCCC/C=C/CCCCCCCC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC[C@H](C)CO)CC[C@@]32C)C1(C)C
InChIInChI=1S/C46H80O3/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-25-42(48)49-41-30-31-44(6)38-29-33-45(7)37(36(3)24-22-23-35(2)34-47)28-32-46(45,8)39(38)26-27-40(44)43(41,4)5/h14-15,27,35-39,41,47H,9-13,16-26,28-34H2,1-8H3/b15-14+/t35-,36+,37+,38-,39+,41+,44+,45+,46-/m0/s1
InChIKeyAYOZOXPTAUDFLM-DRRSLTNLSA-N
MW681.14 g/mol
LogP13.20
Rot. Bonds20

About [(3R,8R,9S,10R,13R,14S,17R)-17-[(2R,6S)-7-hydroxy-6-methylheptan-2-yl]-4,4,10,13,14-pentamethyl-2,3,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-hexadec-9-enoate

[(3R,8R,9S,10R,13R,14S,17R)-17-[(2R,6S)-7-hydroxy-6-methylheptan-2-yl]-4,4,10,13,14-pentamethyl-2,3,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-hexadec-9-enoate (PubChem CID 10604584) has the molecular formula C46H80O3 and a molecular weight of 681.14 g/mol. Its IUPAC name is [(3R,8R,9S,10R,13R,14S,17R)-17-[(2R,6S)-7-hydroxy-6-methylheptan-2-yl]-4,4,10,13,14-pentamethyl-2,3,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-hexadec-9-enoate.

Molecular Properties

Compound Name[(3R,8R,9S,10R,13R,14S,17R)-17-[(2R,6S)-7-hydroxy-6-methylheptan-2-yl]-4,4,10,13,14-pentamethyl-2,3,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-hexadec-9-enoate
PubChem CID10604584
Molecular FormulaC46H80O3
Molecular Weight681.14 g/mol
Exact Mass680.61
IUPAC Name[(3R,8R,9S,10R,13R,14S,17R)-17-[(2R,6S)-7-hydroxy-6-methylheptan-2-yl]-4,4,10,13,14-pentamethyl-2,3,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-hexadec-9-enoate
SMILESCCCCCC/C=C/CCCCCCCC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC[C@H](C)CO)CC[C@@]32C)C1(C)C
InChIInChI=1S/C46H80O3/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-25-42(48)49-41-30-31-44(6)38-29-33-45(7)37(36(3)24-22-23-35(2)34-47)28-32-46(45,8)39(38)26-27-40(44)43(41,4)5/h14-15,27,35-39,41,47H,9-13,16-26,28-34H2,1-8H3/b15-14+/t35-,36+,37+,38-,39+,41+,44+,45+,46-/m0/s1
InChIKeyAYOZOXPTAUDFLM-DRRSLTNLSA-N
XLogP13.20
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.14
LogP ≤ 513.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(3R,8R,9S,10R,13R,14S,17R)-17-[(2R,6S)-7-hydroxy-6-methylheptan-2-yl]-4,4,10,13,14-pentamethyl-2,3,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-hexadec-9-enoate 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
[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-7-dodecanoyl-6-methyl-8-oxononadecan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (Z)-octadec-9-enoate
CID 141465243

Frequently Asked Questions

What is the IUPAC name of [(3R,8R,9S,10R,13R,14S,17R)-17-[(2R,6S)-7-hydroxy-6-methylheptan-2-yl]-4,4,10,13,14-pentamethyl-2,3,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-hexadec-9-enoate?
The IUPAC name of [(3R,8R,9S,10R,13R,14S,17R)-17-[(2R,6S)-7-hydroxy-6-methylheptan-2-yl]-4,4,10,13,14-pentamethyl-2,3,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-hexadec-9-enoate (CID 10604584) is [(3R,8R,9S,10R,13R,14S,17R)-17-[(2R,6S)-7-hydroxy-6-methylheptan-2-yl]-4,4,10,13,14-pentamethyl-2,3,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-hexadec-9-enoate.
What is the SMILES notation for [(3R,8R,9S,10R,13R,14S,17R)-17-[(2R,6S)-7-hydroxy-6-methylheptan-2-yl]-4,4,10,13,14-pentamethyl-2,3,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-hexadec-9-enoate?
The canonical SMILES for [(3R,8R,9S,10R,13R,14S,17R)-17-[(2R,6S)-7-hydroxy-6-methylheptan-2-yl]-4,4,10,13,14-pentamethyl-2,3,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-hexadec-9-enoate is CCCCCC/C=C/CCCCCCCC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC[C@H](C)CO)CC[C@@]32C)C1(C)C.
What is the InChIKey of [(3R,8R,9S,10R,13R,14S,17R)-17-[(2R,6S)-7-hydroxy-6-methylheptan-2-yl]-4,4,10,13,14-pentamethyl-2,3,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-hexadec-9-enoate?
The InChIKey is AYOZOXPTAUDFLM-DRRSLTNLSA-N. The full InChI is InChI=1S/C46H80O3/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-25-42(48)49-41-30-31-44(6)38-29-33-45(7)37(36(3)24-22-23-35(2)34-47)28-32-46(45,8)39(38)26-27-40(44)43(41,4)5/h14-15,27,35-39,41,47H,9-13,16-26,28-34H2,1-8H3/b15-14+/t35-,36+,37+,38-,39+,41+,44+,45+,46-/m0/s1.
What are the key properties of [(3R,8R,9S,10R,13R,14S,17R)-17-[(2R,6S)-7-hydroxy-6-methylheptan-2-yl]-4,4,10,13,14-pentamethyl-2,3,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-hexadec-9-enoate?
[(3R,8R,9S,10R,13R,14S,17R)-17-[(2R,6S)-7-hydroxy-6-methylheptan-2-yl]-4,4,10,13,14-pentamethyl-2,3,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-hexadec-9-enoate has a molecular weight of 681.14 g/mol, XLogP of 13.20, 20 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,8R,9S,10R,13R,14S,17R)-17-[(2R,6S)-7-hydroxy-6-methylheptan-2-yl]-4,4,10,13,14-pentamethyl-2,3,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-hexadec-9-enoate is sourced from PubChem (CID 10604584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).