2-methylbutyl (4R)-4-[(3R,9S,10S,13R,14S,17R)-3-hydroxy-9,10,13-trimethyl-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate

C30H52O3 — CID 58150760

IUPAC2-methylbutyl (4R)-4-[(3R,9S,10S,13R,14S,17R)-3-hydroxy-9,10,13-trimethyl-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
SMILESCCC(C)COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2C3CCC4C[C@H](O)CC[C@]4(C)[C@@]3(C)CC[C@]12C
InChIInChI=1S/C30H52O3/c1-7-20(2)19-33-27(32)13-8-21(3)24-11-12-25-26-10-9-22-18-23(31)14-15-29(22,5)30(26,6)17-16-28(24,25)4/h20-26,31H,7-19H2,1-6H3/t20?,21-,22?,23-,24-,25+,26?,28-,29+,30+/m1/s1
InChIKeyOESFOBYZZRTGNV-RNHAZXKYSA-N
MW460.74 g/mol
LogP7.40
Rot. Bonds7

About 2-methylbutyl (4R)-4-[(3R,9S,10S,13R,14S,17R)-3-hydroxy-9,10,13-trimethyl-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate

2-methylbutyl (4R)-4-[(3R,9S,10S,13R,14S,17R)-3-hydroxy-9,10,13-trimethyl-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate (PubChem CID 58150760) has the molecular formula C30H52O3 and a molecular weight of 460.74 g/mol. Its IUPAC name is 2-methylbutyl (4R)-4-[(3R,9S,10S,13R,14S,17R)-3-hydroxy-9,10,13-trimethyl-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate.

Molecular Properties

Compound Name2-methylbutyl (4R)-4-[(3R,9S,10S,13R,14S,17R)-3-hydroxy-9,10,13-trimethyl-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
PubChem CID58150760
Molecular FormulaC30H52O3
Molecular Weight460.74 g/mol
Exact Mass460.39
IUPAC Name2-methylbutyl (4R)-4-[(3R,9S,10S,13R,14S,17R)-3-hydroxy-9,10,13-trimethyl-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
SMILESCCC(C)COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2C3CCC4C[C@H](O)CC[C@]4(C)[C@@]3(C)CC[C@]12C
InChIInChI=1S/C30H52O3/c1-7-20(2)19-33-27(32)13-8-21(3)24-11-12-25-26-10-9-22-18-23(31)14-15-29(22,5)30(26,6)17-16-28(24,25)4/h20-26,31H,7-19H2,1-6H3/t20?,21-,22?,23-,24-,25+,26?,28-,29+,30+/m1/s1
InChIKeyOESFOBYZZRTGNV-RNHAZXKYSA-N
XLogP7.40
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.74
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-methylbutyl (4R)-4-[(3R,9S,10S,13R,14S,17R)-3-hydroxy-9,10,13-trimethyl-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate with MolForge

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Related Compounds

[2-(2-methylpropoxy)-2-oxoethyl] (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-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 69440668
(2-ethoxy-2-oxoethyl) (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-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 69444891
butan-2-yl (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-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 69440231
2-ethoxyethyl (4R)-4-[(3R,8R,9S,10S,13R,14S,17R)-3-hydroxy-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 54129301
(3S,5S,8R,9S,10S,13R,14S,17R)-10,13,14-trimethyl-17-[(2R,5S)-5-methylheptan-2-yl]-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 163001612
hexyl (4R)-4-[(3R,8R,9S,10S,13R,14S,17R)-3-hydroxy-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 102086008
methyl (4R)-4-[(8R,9S,10S,13R,14S)-3-hydroxy-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 58463084
methyl (4R)-4-[(3R,5R,8R,9S,10S,13R,14S)-3-hydroxy-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 126640718
butyl (4R)-4-[(3S,7S,8R,9S,10S,13R,14S,17R)-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 90717574
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] (4R)-4-[(3R,8R,9S,10S,13R,14S,17R)-3-hydroxy-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 54319151
ethyl (4R)-4-[(1R,2S,5R,6S,8R,10S,11S,14S)-14-hydroxy-11-methyl-7-oxapentacyclo[8.8.0.02,6.06,8.011,16]octadecan-5-yl]pentanoate
CID 137474054
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-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 66603620

Frequently Asked Questions

What is the IUPAC name of 2-methylbutyl (4R)-4-[(3R,9S,10S,13R,14S,17R)-3-hydroxy-9,10,13-trimethyl-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?
The IUPAC name of 2-methylbutyl (4R)-4-[(3R,9S,10S,13R,14S,17R)-3-hydroxy-9,10,13-trimethyl-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate (CID 58150760) is 2-methylbutyl (4R)-4-[(3R,9S,10S,13R,14S,17R)-3-hydroxy-9,10,13-trimethyl-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate.
What is the SMILES notation for 2-methylbutyl (4R)-4-[(3R,9S,10S,13R,14S,17R)-3-hydroxy-9,10,13-trimethyl-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?
The canonical SMILES for 2-methylbutyl (4R)-4-[(3R,9S,10S,13R,14S,17R)-3-hydroxy-9,10,13-trimethyl-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate is CCC(C)COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2C3CCC4C[C@H](O)CC[C@]4(C)[C@@]3(C)CC[C@]12C.
What is the InChIKey of 2-methylbutyl (4R)-4-[(3R,9S,10S,13R,14S,17R)-3-hydroxy-9,10,13-trimethyl-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?
The InChIKey is OESFOBYZZRTGNV-RNHAZXKYSA-N. The full InChI is InChI=1S/C30H52O3/c1-7-20(2)19-33-27(32)13-8-21(3)24-11-12-25-26-10-9-22-18-23(31)14-15-29(22,5)30(26,6)17-16-28(24,25)4/h20-26,31H,7-19H2,1-6H3/t20?,21-,22?,23-,24-,25+,26?,28-,29+,30+/m1/s1.
What are the key properties of 2-methylbutyl (4R)-4-[(3R,9S,10S,13R,14S,17R)-3-hydroxy-9,10,13-trimethyl-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?
2-methylbutyl (4R)-4-[(3R,9S,10S,13R,14S,17R)-3-hydroxy-9,10,13-trimethyl-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate has a molecular weight of 460.74 g/mol, XLogP of 7.40, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutyl (4R)-4-[(3R,9S,10S,13R,14S,17R)-3-hydroxy-9,10,13-trimethyl-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate is sourced from PubChem (CID 58150760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).