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

C35H58O4 — CID 20693848

IUPAC2-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
SMILESCCC(C)C(=O)OC1CCC2(C)C(CCC3C2CCC2(C)C(C(C)CCC(=O)OC(C)(C)C4CC4)CCC32)C1
InChIInChI=1S/C35H58O4/c1-8-22(2)32(37)38-26-17-19-34(6)25(21-26)12-13-27-29-15-14-28(35(29,7)20-18-30(27)34)23(3)9-16-31(36)39-33(4,5)24-10-11-24/h22-30H,8-21H2,1-7H3
InChIKeyISFXFMBSUJXVJF-UHFFFAOYSA-N
MW542.85 g/mol
LogP8.75
Rot. Bonds9

About 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

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 (PubChem CID 20693848) has the molecular formula C35H58O4 and a molecular weight of 542.85 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID20693848
Molecular FormulaC35H58O4
Molecular Weight542.85 g/mol
Exact Mass542.43
IUPAC Name2-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
SMILESCCC(C)C(=O)OC1CCC2(C)C(CCC3C2CCC2(C)C(C(C)CCC(=O)OC(C)(C)C4CC4)CCC32)C1
InChIInChI=1S/C35H58O4/c1-8-22(2)32(37)38-26-17-19-34(6)25(21-26)12-13-27-29-15-14-28(35(29,7)20-18-30(27)34)23(3)9-16-31(36)39-33(4,5)24-10-11-24/h22-30H,8-21H2,1-7H3
InChIKeyISFXFMBSUJXVJF-UHFFFAOYSA-N
XLogP8.75
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.85
LogP ≤ 58.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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
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
[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-methylbutanoate;2-methylbutanoic acid
CID 162006813
methyl (4S)-4-[(3R,5R,8R,9R,10S,13S,14R,17S)-3-acetyloxy-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 125030331
3-[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-2-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxymethyl]-2-methylpropanoic acid
CID 102214669
(4R)-4-[(3S,5R,8R,10S,13R)-3-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 155454665
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
[(3S,10S,12S,13R)-12-hydroxy-10,13-dimethyl-17-pentan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-methylbutanoate
CID 59964645
methyl (4R)-4-[(3R,10S,13R)-3-methoxy-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 170743189
4-[(3R,5R,9R,10S,13R,14S)-3-[(2S)-2-amino-3-carboxypropanoyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 69298113
2-cyanoethyl 4-[(10S,13R)-12-hydroxy-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 59957524
5-[[(3R,5R,10S,13R)-17-[(2R)-4-carboxybutan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxymethoxy]-2-methyl-5-oxopentanoic acid
CID 170256626

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(C)C(=O)OC1CCC2(C)C(CCC3C2CCC2(C)C(C(C)CCC(=O)OC(C)(C)C4CC4)CCC32)C1.
What is the InChIKey of 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?
The InChIKey is ISFXFMBSUJXVJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H58O4/c1-8-22(2)32(37)38-26-17-19-34(6)25(21-26)12-13-27-29-15-14-28(35(29,7)20-18-30(27)34)23(3)9-16-31(36)39-33(4,5)24-10-11-24/h22-30H,8-21H2,1-7H3.
What are the key properties of 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?
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 has a molecular weight of 542.85 g/mol, XLogP of 8.75, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 20693848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).