[(3S,5R,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-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] 2-octyldecanoate

C47H86O2 — CID 71587635

IUPAC[(3S,5R,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-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] 2-octyldecanoate
SMILESCCCCCCCCC(CCCCCCCC)C(=O)O[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CC[C@@H](CC)C(C)C)CC[C@@H]32)C1
InChIInChI=1S/C47H86O2/c1-9-12-14-16-18-20-22-38(23-21-19-17-15-13-10-2)45(48)49-40-30-32-46(7)39(34-40)26-27-41-43-29-28-42(47(43,8)33-31-44(41)46)36(6)24-25-37(11-3)35(4)5/h35-44H,9-34H2,1-8H3/t36-,37-,39-,40+,41+,42-,43+,44+,46+,47-/m1/s1
InChIKeyVKIHTSHHXDQXBA-UCDKQBMZSA-N
MW683.20 g/mol
LogP14.77
Rot. Bonds22

About [(3S,5R,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-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] 2-octyldecanoate

[(3S,5R,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-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] 2-octyldecanoate (PubChem CID 71587635) has the molecular formula C47H86O2 and a molecular weight of 683.20 g/mol. Its IUPAC name is [(3S,5R,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-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] 2-octyldecanoate.

Molecular Properties

Compound Name[(3S,5R,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-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] 2-octyldecanoate
PubChem CID71587635
Molecular FormulaC47H86O2
Molecular Weight683.20 g/mol
Exact Mass682.66
IUPAC Name[(3S,5R,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-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] 2-octyldecanoate
SMILESCCCCCCCCC(CCCCCCCC)C(=O)O[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CC[C@@H](CC)C(C)C)CC[C@@H]32)C1
InChIInChI=1S/C47H86O2/c1-9-12-14-16-18-20-22-38(23-21-19-17-15-13-10-2)45(48)49-40-30-32-46(7)39(34-40)26-27-41-43-29-28-42(47(43,8)33-31-44(41)46)36(6)24-25-37(11-3)35(4)5/h35-44H,9-34H2,1-8H3/t36-,37-,39-,40+,41+,42-,43+,44+,46+,47-/m1/s1
InChIKeyVKIHTSHHXDQXBA-UCDKQBMZSA-N
XLogP14.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.20
LogP ≤ 514.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(3S,5R,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-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] 2-octyldecanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,5R,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-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] 2-octyldecanoate?
The IUPAC name of [(3S,5R,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-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] 2-octyldecanoate (CID 71587635) is [(3S,5R,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-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] 2-octyldecanoate.
What is the SMILES notation for [(3S,5R,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-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] 2-octyldecanoate?
The canonical SMILES for [(3S,5R,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-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] 2-octyldecanoate is CCCCCCCCC(CCCCCCCC)C(=O)O[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CC[C@@H](CC)C(C)C)CC[C@@H]32)C1.
What is the InChIKey of [(3S,5R,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-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] 2-octyldecanoate?
The InChIKey is VKIHTSHHXDQXBA-UCDKQBMZSA-N. The full InChI is InChI=1S/C47H86O2/c1-9-12-14-16-18-20-22-38(23-21-19-17-15-13-10-2)45(48)49-40-30-32-46(7)39(34-40)26-27-41-43-29-28-42(47(43,8)33-31-44(41)46)36(6)24-25-37(11-3)35(4)5/h35-44H,9-34H2,1-8H3/t36-,37-,39-,40+,41+,42-,43+,44+,46+,47-/m1/s1.
What are the key properties of [(3S,5R,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-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] 2-octyldecanoate?
[(3S,5R,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-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] 2-octyldecanoate has a molecular weight of 683.20 g/mol, XLogP of 14.77, 22 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-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] 2-octyldecanoate is sourced from PubChem (CID 71587635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).