[(3R,9S,10R,13S,14S,17S)-17-[(2R)-6-benzoyloxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate

C41H52O4 — CID 125036608

IUPAC[(3R,9S,10R,13S,14S,17S)-17-[(2R)-6-benzoyloxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
SMILESC[C@H](CCCC(C)(C)OC(=O)c1ccccc1)[C@@H]1CC[C@@H]2C3=CC=C4C[C@H](OC(=O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]21C
InChIInChI=1S/C41H52O4/c1-28(13-12-24-39(2,3)45-38(43)30-16-10-7-11-17-30)34-20-21-35-33-19-18-31-27-32(44-37(42)29-14-8-6-9-15-29)22-25-40(31,4)36(33)23-26-41(34,35)5/h6-11,14-19,28,32,34-36H,12-13,20-27H2,1-5H3/t28-,32-,34+,35-,36+,40+,41+/m1/s1
InChIKeyXOLOXGNFZBJRJO-WEAUXJCZSA-N
MW608.86 g/mol
LogP10.15
Rot. Bonds9

About [(3R,9S,10R,13S,14S,17S)-17-[(2R)-6-benzoyloxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate

[(3R,9S,10R,13S,14S,17S)-17-[(2R)-6-benzoyloxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate (PubChem CID 125036608) has the molecular formula C41H52O4 and a molecular weight of 608.86 g/mol. Its IUPAC name is [(3R,9S,10R,13S,14S,17S)-17-[(2R)-6-benzoyloxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate.

Molecular Properties

Compound Name[(3R,9S,10R,13S,14S,17S)-17-[(2R)-6-benzoyloxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
PubChem CID125036608
Molecular FormulaC41H52O4
Molecular Weight608.86 g/mol
Exact Mass608.39
IUPAC Name[(3R,9S,10R,13S,14S,17S)-17-[(2R)-6-benzoyloxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
SMILESC[C@H](CCCC(C)(C)OC(=O)c1ccccc1)[C@@H]1CC[C@@H]2C3=CC=C4C[C@H](OC(=O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]21C
InChIInChI=1S/C41H52O4/c1-28(13-12-24-39(2,3)45-38(43)30-16-10-7-11-17-30)34-20-21-35-33-19-18-31-27-32(44-37(42)29-14-8-6-9-15-29)22-25-40(31,4)36(33)23-26-41(34,35)5/h6-11,14-19,28,32,34-36H,12-13,20-27H2,1-5H3/t28-,32-,34+,35-,36+,40+,41+/m1/s1
InChIKeyXOLOXGNFZBJRJO-WEAUXJCZSA-N
XLogP10.15
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.86
LogP ≤ 510.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(3R,9S,10R,13S,14S,17S)-17-[(2R)-6-benzoyloxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate with MolForge

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Related Compounds

[(3R,9S,10R,13R,14S,17S)-17-[(2R)-6-benzoyloxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 125036607
[(3S,9S,10R,13R,14R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 54405366
[(3S,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylhepta-3,5-dien-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 163069188
[(3R,9S,10S,13S,14S,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125031410
[(3R,9S,10R,13S,14S,17S)-17-[(2S,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125031969
[(3S,9S,10R,13R,14R,17R)-17-[(2R,5S)-5-acetyloxy-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 22797806
(6R)-6-[(3S,10R,13R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-2-ol
CID 164929826
(3R,9S,10R,13S,14S,17S)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 125034416
methyl 4-[3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 167996389
methyl (6R)-6-[(9S,10R,13R,14R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoate
CID 70182462
[(3S,9S,10R,13S,14R,17S)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 10970391
(3S,9S,10R,13R,14R,17R)-3-(methoxymethoxy)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
CID 67609961

Frequently Asked Questions

What is the IUPAC name of [(3R,9S,10R,13S,14S,17S)-17-[(2R)-6-benzoyloxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate?
The IUPAC name of [(3R,9S,10R,13S,14S,17S)-17-[(2R)-6-benzoyloxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate (CID 125036608) is [(3R,9S,10R,13S,14S,17S)-17-[(2R)-6-benzoyloxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate.
What is the SMILES notation for [(3R,9S,10R,13S,14S,17S)-17-[(2R)-6-benzoyloxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate?
The canonical SMILES for [(3R,9S,10R,13S,14S,17S)-17-[(2R)-6-benzoyloxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate is C[C@H](CCCC(C)(C)OC(=O)c1ccccc1)[C@@H]1CC[C@@H]2C3=CC=C4C[C@H](OC(=O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]21C.
What is the InChIKey of [(3R,9S,10R,13S,14S,17S)-17-[(2R)-6-benzoyloxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate?
The InChIKey is XOLOXGNFZBJRJO-WEAUXJCZSA-N. The full InChI is InChI=1S/C41H52O4/c1-28(13-12-24-39(2,3)45-38(43)30-16-10-7-11-17-30)34-20-21-35-33-19-18-31-27-32(44-37(42)29-14-8-6-9-15-29)22-25-40(31,4)36(33)23-26-41(34,35)5/h6-11,14-19,28,32,34-36H,12-13,20-27H2,1-5H3/t28-,32-,34+,35-,36+,40+,41+/m1/s1.
What are the key properties of [(3R,9S,10R,13S,14S,17S)-17-[(2R)-6-benzoyloxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate?
[(3R,9S,10R,13S,14S,17S)-17-[(2R)-6-benzoyloxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate has a molecular weight of 608.86 g/mol, XLogP of 10.15, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,9S,10R,13S,14S,17S)-17-[(2R)-6-benzoyloxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate is sourced from PubChem (CID 125036608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).