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

C30H50O4 — CID 67626765

IUPACtert-butyl (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-acetyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
SMILESCC(=O)[C@@]1(O)CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)OC(C)(C)C)CC[C@@H]32)C1
InChIInChI=1S/C30H50O4/c1-19(8-13-26(32)34-27(3,4)5)23-11-12-24-22-10-9-21-18-30(33,20(2)31)17-16-28(21,6)25(22)14-15-29(23,24)7/h19,21-25,33H,8-18H2,1-7H3/t19-,21-,22+,23-,24+,25+,28+,29-,30-/m1/s1
InChIKeyFWMCBWZSYJIPJY-RSYGJCKTSA-N
MW474.73 g/mol
LogP6.72
Rot. Bonds5

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

tert-butyl (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-acetyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate (PubChem CID 67626765) has the molecular formula C30H50O4 and a molecular weight of 474.73 g/mol. Its IUPAC name is tert-butyl (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-acetyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate.

Molecular Properties

Compound Nametert-butyl (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-acetyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
PubChem CID67626765
Molecular FormulaC30H50O4
Molecular Weight474.73 g/mol
Exact Mass474.37
IUPAC Nametert-butyl (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-acetyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
SMILESCC(=O)[C@@]1(O)CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)OC(C)(C)C)CC[C@@H]32)C1
InChIInChI=1S/C30H50O4/c1-19(8-13-26(32)34-27(3,4)5)23-11-12-24-22-10-9-21-18-30(33,20(2)31)17-16-28(21,6)25(22)14-15-29(23,24)7/h19,21-25,33H,8-18H2,1-7H3/t19-,21-,22+,23-,24+,25+,28+,29-,30-/m1/s1
InChIKeyFWMCBWZSYJIPJY-RSYGJCKTSA-N
XLogP6.72
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.73
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

tert-butyl (4R)-4-[(9S)-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 126641144
4-[[(10S,13R)-10,13-dimethyl-17-[5-[(2-methylpropan-2-yl)oxy]-5-oxopentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid
CID 25008090
[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
[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
4-O-tert-butyl 1-O-[(3S,5R,8R,9S,10S,13R,14S)-10,13-dimethyl-17-[(2R)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-2-aminobutanedioate
CID 140901442
tert-butyl (4R)-4-[(3R,7R,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 54372972
tert-butyl 4-[(10S)-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 91296672
CID 46850021
CID 46850021
4-(3,3-dihydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)-N-methylpentanamide
CID 142274697
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
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
2-cyclopropylpropan-2-yl 4-[10,13-dimethyl-3-(2-methylbutanoyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 20693848

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-acetyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?
The IUPAC name of tert-butyl (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-acetyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate (CID 67626765) is tert-butyl (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-acetyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate.
What is the SMILES notation for tert-butyl (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-acetyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?
The canonical SMILES for tert-butyl (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-acetyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate is CC(=O)[C@@]1(O)CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)OC(C)(C)C)CC[C@@H]32)C1.
What is the InChIKey of tert-butyl (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-acetyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?
The InChIKey is FWMCBWZSYJIPJY-RSYGJCKTSA-N. The full InChI is InChI=1S/C30H50O4/c1-19(8-13-26(32)34-27(3,4)5)23-11-12-24-22-10-9-21-18-30(33,20(2)31)17-16-28(21,6)25(22)14-15-29(23,24)7/h19,21-25,33H,8-18H2,1-7H3/t19-,21-,22+,23-,24+,25+,28+,29-,30-/m1/s1.
What are the key properties of tert-butyl (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-acetyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?
tert-butyl (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-acetyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate has a molecular weight of 474.73 g/mol, XLogP of 6.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-acetyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate is sourced from PubChem (CID 67626765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).