benzyl (4R)-4-[(10S,13R,17R)-10,13-dimethyl-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate

C31H42O2 — CID 141021743

IUPACbenzyl (4R)-4-[(10S,13R,17R)-10,13-dimethyl-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
SMILESC[C@H](CCC(=O)OCc1ccccc1)[C@H]1CC=C2C3=C(CC[C@@]21C)[C@@]1(C)CCCCC1CC3
InChIInChI=1S/C31H42O2/c1-22(12-17-29(32)33-21-23-9-5-4-6-10-23)26-15-16-27-25-14-13-24-11-7-8-19-30(24,2)28(25)18-20-31(26,27)3/h4-6,9-10,16,22,24,26H,7-8,11-15,17-21H2,1-3H3/t22-,24?,26-,30+,31-/m1/s1
InChIKeyABUGHKUGUYMBSY-QTCROWDTSA-N
MW446.68 g/mol
LogP8.18
Rot. Bonds6

About benzyl (4R)-4-[(10S,13R,17R)-10,13-dimethyl-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate

benzyl (4R)-4-[(10S,13R,17R)-10,13-dimethyl-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (PubChem CID 141021743) has the molecular formula C31H42O2 and a molecular weight of 446.68 g/mol. Its IUPAC name is benzyl (4R)-4-[(10S,13R,17R)-10,13-dimethyl-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.

Molecular Properties

Compound Namebenzyl (4R)-4-[(10S,13R,17R)-10,13-dimethyl-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
PubChem CID141021743
Molecular FormulaC31H42O2
Molecular Weight446.68 g/mol
Exact Mass446.32
IUPAC Namebenzyl (4R)-4-[(10S,13R,17R)-10,13-dimethyl-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
SMILESC[C@H](CCC(=O)OCc1ccccc1)[C@H]1CC=C2C3=C(CC[C@@]21C)[C@@]1(C)CCCCC1CC3
InChIInChI=1S/C31H42O2/c1-22(12-17-29(32)33-21-23-9-5-4-6-10-23)26-15-16-27-25-14-13-24-11-7-8-19-30(24,2)28(25)18-20-31(26,27)3/h4-6,9-10,16,22,24,26H,7-8,11-15,17-21H2,1-3H3/t22-,24?,26-,30+,31-/m1/s1
InChIKeyABUGHKUGUYMBSY-QTCROWDTSA-N
XLogP8.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.68
LogP ≤ 58.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze benzyl (4R)-4-[(10S,13R,17R)-10,13-dimethyl-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate with MolForge

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Related Compounds

(5R,10S,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthrene
CID 70032610
(3S)-10,13-dimethyl-17-[(Z)-5-propan-2-ylhept-5-en-2-yl]-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 6428656
(3S,5S,10S,13R,17R)-10,13-dimethyl-17-[1-(3-methylphenyl)propan-2-yl]-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 174430785
(10S,13R,17R)-3,10,13-trimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthrene
CID 173248958
(3S,5R,10S,13R,17S)-3-(1-ethoxyethoxy)-4,4,10,13-tetramethyl-17-[(1R)-1-phenylmethoxyethyl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthrene
CID 54398369
(4R)-4-[(10S,13R,17R)-3-[tert-butyl(dimethyl)silyl]oxy-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 91339326
[(3S,5R,10S,13R,17R)-17-[(2S)-1-acetyloxypropan-2-yl]-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate
CID 70167702
benzyl (4R)-4-[(3R,5S,7S,10S,13R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 166684246
benzyl (4R)-4-[(3R,5R,6E,8S,9S,10R,13R,14S,17R)-6-ethylidene-3-hydroxy-10,13-dimethyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 118992207
benzyl 4-[(6E)-6-ethylidene-3-hydroxy-10,13-dimethyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 155906865
(3S,10S,13R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 67827090
benzyl (4R)-4-[(3R,5R,10S,12S,13R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 166684247

Frequently Asked Questions

What is the IUPAC name of benzyl (4R)-4-[(10S,13R,17R)-10,13-dimethyl-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?
The IUPAC name of benzyl (4R)-4-[(10S,13R,17R)-10,13-dimethyl-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (CID 141021743) is benzyl (4R)-4-[(10S,13R,17R)-10,13-dimethyl-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.
What is the SMILES notation for benzyl (4R)-4-[(10S,13R,17R)-10,13-dimethyl-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?
The canonical SMILES for benzyl (4R)-4-[(10S,13R,17R)-10,13-dimethyl-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate is C[C@H](CCC(=O)OCc1ccccc1)[C@H]1CC=C2C3=C(CC[C@@]21C)[C@@]1(C)CCCCC1CC3.
What is the InChIKey of benzyl (4R)-4-[(10S,13R,17R)-10,13-dimethyl-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?
The InChIKey is ABUGHKUGUYMBSY-QTCROWDTSA-N. The full InChI is InChI=1S/C31H42O2/c1-22(12-17-29(32)33-21-23-9-5-4-6-10-23)26-15-16-27-25-14-13-24-11-7-8-19-30(24,2)28(25)18-20-31(26,27)3/h4-6,9-10,16,22,24,26H,7-8,11-15,17-21H2,1-3H3/t22-,24?,26-,30+,31-/m1/s1.
What are the key properties of benzyl (4R)-4-[(10S,13R,17R)-10,13-dimethyl-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?
benzyl (4R)-4-[(10S,13R,17R)-10,13-dimethyl-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate has a molecular weight of 446.68 g/mol, XLogP of 8.18, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4R)-4-[(10S,13R,17R)-10,13-dimethyl-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate is sourced from PubChem (CID 141021743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).