[(3S,5S,9R,10S,13R,14R,15R,17R)-14-ethyl-15-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] hexadecanoate

C45H80O3 — CID 70582961

IUPAC[(3S,5S,9R,10S,13R,14R,15R,17R)-14-ethyl-15-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC=C3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)C[C@@H](O)[C@@]32CC)C1
InChIInChI=1S/C45H80O3/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-25-42(47)48-37-28-30-43(6)36(32-37)26-27-39-38(43)29-31-44(7)40(33-41(46)45(39,44)9-2)35(5)24-22-23-34(3)4/h27,34-38,40-41,46H,8-26,28-33H2,1-7H3/t35-,36+,37+,38+,40-,41-,43+,44-,45-/m1/s1
InChIKeyLONSWLQIKAHOIM-LKSJBGJESA-N
MW669.13 g/mol
LogP13.17
Rot. Bonds21

About [(3S,5S,9R,10S,13R,14R,15R,17R)-14-ethyl-15-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] hexadecanoate

[(3S,5S,9R,10S,13R,14R,15R,17R)-14-ethyl-15-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] hexadecanoate (PubChem CID 70582961) has the molecular formula C45H80O3 and a molecular weight of 669.13 g/mol. Its IUPAC name is [(3S,5S,9R,10S,13R,14R,15R,17R)-14-ethyl-15-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] hexadecanoate.

Molecular Properties

Compound Name[(3S,5S,9R,10S,13R,14R,15R,17R)-14-ethyl-15-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] hexadecanoate
PubChem CID70582961
Molecular FormulaC45H80O3
Molecular Weight669.13 g/mol
Exact Mass668.61
IUPAC Name[(3S,5S,9R,10S,13R,14R,15R,17R)-14-ethyl-15-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC=C3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)C[C@@H](O)[C@@]32CC)C1
InChIInChI=1S/C45H80O3/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-25-42(47)48-37-28-30-43(6)36(32-37)26-27-39-38(43)29-31-44(7)40(33-41(46)45(39,44)9-2)35(5)24-22-23-34(3)4/h27,34-38,40-41,46H,8-26,28-33H2,1-7H3/t35-,36+,37+,38+,40-,41-,43+,44-,45-/m1/s1
InChIKeyLONSWLQIKAHOIM-LKSJBGJESA-N
XLogP13.17
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.13
LogP ≤ 513.17
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 [(3S,5S,9R,10S,13R,14R,15R,17R)-14-ethyl-15-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] hexadecanoate with MolForge

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Related Compounds

[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (Z)-octadec-9-enoate
CID 155634083
(3S,5S,9R,10S,13R,14R,15R,17R)-3-methoxy-10,13,14-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-15-ol
CID 67856977
[10,13-dimethyl-17-(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] octanoate
CID 5249247
[(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] hexadecanoate
CID 69167328
[(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] nonanoate
CID 54423496
[(3R,8S,9S,10S,13S,14S)-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] hexanoate
CID 56846365
[(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] nonadecanoate
CID 14274981
[(3S,8R,9R,10R,13S,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] tetradecanoate
CID 124897774
[(3S,8S,9S,10R,13R,14S,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] heptanoate
CID 124914467
[(3S,8R,9R,10R,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] octanoate
CID 124919231
[(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
[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] octadecanoate
CID 5013207

Frequently Asked Questions

What is the IUPAC name of [(3S,5S,9R,10S,13R,14R,15R,17R)-14-ethyl-15-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] hexadecanoate?
The IUPAC name of [(3S,5S,9R,10S,13R,14R,15R,17R)-14-ethyl-15-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] hexadecanoate (CID 70582961) is [(3S,5S,9R,10S,13R,14R,15R,17R)-14-ethyl-15-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] hexadecanoate.
What is the SMILES notation for [(3S,5S,9R,10S,13R,14R,15R,17R)-14-ethyl-15-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] hexadecanoate?
The canonical SMILES for [(3S,5S,9R,10S,13R,14R,15R,17R)-14-ethyl-15-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC=C3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)C[C@@H](O)[C@@]32CC)C1.
What is the InChIKey of [(3S,5S,9R,10S,13R,14R,15R,17R)-14-ethyl-15-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] hexadecanoate?
The InChIKey is LONSWLQIKAHOIM-LKSJBGJESA-N. The full InChI is InChI=1S/C45H80O3/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-25-42(47)48-37-28-30-43(6)36(32-37)26-27-39-38(43)29-31-44(7)40(33-41(46)45(39,44)9-2)35(5)24-22-23-34(3)4/h27,34-38,40-41,46H,8-26,28-33H2,1-7H3/t35-,36+,37+,38+,40-,41-,43+,44-,45-/m1/s1.
What are the key properties of [(3S,5S,9R,10S,13R,14R,15R,17R)-14-ethyl-15-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] hexadecanoate?
[(3S,5S,9R,10S,13R,14R,15R,17R)-14-ethyl-15-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] hexadecanoate has a molecular weight of 669.13 g/mol, XLogP of 13.17, 21 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5S,9R,10S,13R,14R,15R,17R)-14-ethyl-15-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] hexadecanoate is sourced from PubChem (CID 70582961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).