[(8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-7-oxo-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 4-pentylbenzoate

C41H62O3 — CID 102147094

IUPAC[(8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-7-oxo-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 4-pentylbenzoate
SMILESCCCCCc1ccc(C(=O)OC2CC[C@@]3(C)C(=CC(=O)[C@H]4[C@@H]5CC[C@H]([C@H](C)CC[C@@H](CC)C(C)C)[C@@]5(C)CC[C@@H]43)C2)cc1
InChIInChI=1S/C41H62O3/c1-8-10-11-12-29-14-17-31(18-15-29)39(43)44-33-21-23-40(6)32(25-33)26-37(42)38-35-20-19-34(41(35,7)24-22-36(38)40)28(5)13-16-30(9-2)27(3)4/h14-15,17-18,26-28,30,33-36,38H,8-13,16,19-25H2,1-7H3/t28-,30-,33?,34-,35+,36+,38+,40+,41-/m1/s1
InChIKeyNAXFIWTYVIZLMV-VMPVTFELSA-N
MW602.94 g/mol
LogP10.80
Rot. Bonds12

About [(8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-7-oxo-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 4-pentylbenzoate

[(8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-7-oxo-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 4-pentylbenzoate (PubChem CID 102147094) has the molecular formula C41H62O3 and a molecular weight of 602.94 g/mol. Its IUPAC name is [(8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-7-oxo-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 4-pentylbenzoate.

Molecular Properties

Compound Name[(8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-7-oxo-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 4-pentylbenzoate
PubChem CID102147094
Molecular FormulaC41H62O3
Molecular Weight602.94 g/mol
Exact Mass602.47
IUPAC Name[(8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-7-oxo-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 4-pentylbenzoate
SMILESCCCCCc1ccc(C(=O)OC2CC[C@@]3(C)C(=CC(=O)[C@H]4[C@@H]5CC[C@H]([C@H](C)CC[C@@H](CC)C(C)C)[C@@]5(C)CC[C@@H]43)C2)cc1
InChIInChI=1S/C41H62O3/c1-8-10-11-12-29-14-17-31(18-15-29)39(43)44-33-21-23-40(6)32(25-33)26-37(42)38-35-20-19-34(41(35,7)24-22-36(38)40)28(5)13-16-30(9-2)27(3)4/h14-15,17-18,26-28,30,33-36,38H,8-13,16,19-25H2,1-7H3/t28-,30-,33?,34-,35+,36+,38+,40+,41-/m1/s1
InChIKeyNAXFIWTYVIZLMV-VMPVTFELSA-N
XLogP10.80
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.94
LogP ≤ 510.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-7-oxo-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 4-pentylbenzoate with MolForge

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Related Compounds

(3S,8S,9S,10R,13R,14R,17S)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one
CID 162867154
[(3R,8S,9S,10R,13R,14S,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-7-oxo-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 124906072
[17-(5-acetyloxy-6-methylheptan-2-yl)-10,13-dimethyl-7-oxo-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 4145844
(8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one
CID 101427726
17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,4,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,7-dione
CID 85243400
[17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] tetracosanoate
CID 14486670
[(3S,8R,9S,10R,13R,14R,17S)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hexadecanoate
CID 162846947
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-oxoheptan-2-yl]-7-oxo-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 11224860
methyl (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-acetyloxy-10,13-dimethyl-7-oxo-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 23250093
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-7-oxo-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 9-oxononanoate
CID 101115139
[(3S,8R,9S,10R,13R,14R,17S)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 162869059
17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-one
CID 540131

Frequently Asked Questions

What is the IUPAC name of [(8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-7-oxo-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 4-pentylbenzoate?
The IUPAC name of [(8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-7-oxo-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 4-pentylbenzoate (CID 102147094) is [(8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-7-oxo-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 4-pentylbenzoate.
What is the SMILES notation for [(8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-7-oxo-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 4-pentylbenzoate?
The canonical SMILES for [(8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-7-oxo-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 4-pentylbenzoate is CCCCCc1ccc(C(=O)OC2CC[C@@]3(C)C(=CC(=O)[C@H]4[C@@H]5CC[C@H]([C@H](C)CC[C@@H](CC)C(C)C)[C@@]5(C)CC[C@@H]43)C2)cc1.
What is the InChIKey of [(8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-7-oxo-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 4-pentylbenzoate?
The InChIKey is NAXFIWTYVIZLMV-VMPVTFELSA-N. The full InChI is InChI=1S/C41H62O3/c1-8-10-11-12-29-14-17-31(18-15-29)39(43)44-33-21-23-40(6)32(25-33)26-37(42)38-35-20-19-34(41(35,7)24-22-36(38)40)28(5)13-16-30(9-2)27(3)4/h14-15,17-18,26-28,30,33-36,38H,8-13,16,19-25H2,1-7H3/t28-,30-,33?,34-,35+,36+,38+,40+,41-/m1/s1.
What are the key properties of [(8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-7-oxo-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 4-pentylbenzoate?
[(8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-7-oxo-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 4-pentylbenzoate has a molecular weight of 602.94 g/mol, XLogP of 10.80, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-7-oxo-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 4-pentylbenzoate is sourced from PubChem (CID 102147094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).