(3aS,5bS,11aR,13aS,13bR)-11-(hydroxymethyl)-9-(4-methoxycarbonylphenyl)-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid

C35H48O5 — CID 144981249

IUPAC(3aS,5bS,11aR,13aS,13bR)-11-(hydroxymethyl)-9-(4-methoxycarbonylphenyl)-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid
SMILESCOC(=O)c1ccc(C2=CC(CO)[C@@]3(C)C(CC[C@@]4(C)C5CC[C@@]6(C(=O)O)CCC[C@@H]6[C@H]5CCC43)C2(C)C)cc1
InChIInChI=1S/C35H48O5/c1-32(2)27(21-8-10-22(11-9-21)30(37)40-5)19-23(20-36)34(4)28(32)15-17-33(3)25-14-18-35(31(38)39)16-6-7-26(35)24(25)12-13-29(33)34/h8-11,19,23-26,28-29,36H,6-7,12-18,20H2,1-5H3,(H,38,39)/t23?,24-,25?,26+,28?,29?,33-,34-,35-/m0/s1
InChIKeyKXKIIKQQZZHFDK-CIQQZQEESA-N
MW548.76 g/mol
LogP7.23
Rot. Bonds4

About (3aS,5bS,11aR,13aS,13bR)-11-(hydroxymethyl)-9-(4-methoxycarbonylphenyl)-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid

(3aS,5bS,11aR,13aS,13bR)-11-(hydroxymethyl)-9-(4-methoxycarbonylphenyl)-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid (PubChem CID 144981249) has the molecular formula C35H48O5 and a molecular weight of 548.76 g/mol. Its IUPAC name is (3aS,5bS,11aR,13aS,13bR)-11-(hydroxymethyl)-9-(4-methoxycarbonylphenyl)-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,5bS,11aR,13aS,13bR)-11-(hydroxymethyl)-9-(4-methoxycarbonylphenyl)-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid
PubChem CID144981249
Molecular FormulaC35H48O5
Molecular Weight548.76 g/mol
Exact Mass548.35
IUPAC Name(3aS,5bS,11aR,13aS,13bR)-11-(hydroxymethyl)-9-(4-methoxycarbonylphenyl)-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid
SMILESCOC(=O)c1ccc(C2=CC(CO)[C@@]3(C)C(CC[C@@]4(C)C5CC[C@@]6(C(=O)O)CCC[C@@H]6[C@H]5CCC43)C2(C)C)cc1
InChIInChI=1S/C35H48O5/c1-32(2)27(21-8-10-22(11-9-21)30(37)40-5)19-23(20-36)34(4)28(32)15-17-33(3)25-14-18-35(31(38)39)16-6-7-26(35)24(25)12-13-29(33)34/h8-11,19,23-26,28-29,36H,6-7,12-18,20H2,1-5H3,(H,38,39)/t23?,24-,25?,26+,28?,29?,33-,34-,35-/m0/s1
InChIKeyKXKIIKQQZZHFDK-CIQQZQEESA-N
XLogP7.23
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.76
LogP ≤ 57.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3aS,5bS,11aR,13aS,13bR)-11-(hydroxymethyl)-9-(4-methoxycarbonylphenyl)-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid with MolForge

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Related Compounds

(5aR)-9-(4-methoxycarbonylphenyl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid
CID 131967954
formamide;methanol;methyl 4-(3a-hydroxy-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl)benzoate;prop-1-ene
CID 145170713
ethane;methyl 4-[(7aR,11bS,13bR)-5b,8,8,11a-tetramethyl-3a-(2-thiomorpholin-4-ylethylamino)-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]benzoate;N-methylmethanamine;2,2,2-trifluoroacetaldehyde
CID 144681887
benzyl 5b,8,11a-trimethyl-1,2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysene-3a-carboxylate
CID 126587635
5b,8,11a-trimethyl-1,2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysene-3a-carboxylic acid;oxiran-2-ylmethyl butanoate
CID 144917756
4-[(13bR)-5b,8,8,11a-tetramethyl-3a-[2-(1-oxo-1,4-thiazinan-4-yl)ethylamino]-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]benzoic acid
CID 144681927
benzyl (1S,3aS,5aR,5bR,7aS,11aS,11bS,13aR,13bR)-11-fluoro-9-(4-methoxycarbonylphenyl)-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate
CID 130226672
benzyl 5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate
CID 131968026
4-(1,1,4a,8,8,10b-hexamethyl-7-propyl-4,4b,5,6,6a,7,9,10,10a,11,12,12a-dodecahydrochrysen-2-yl)benzoic acid;methane
CID 145170809
methyl 9-acetyloxy-5b,8,11a-trimethyl-1,2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysene-3a-carboxylate
CID 142184876
1-[5b,8,8,11a-tetramethyl-9-(4-methylphenyl)-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-3a-yl]-3-[2-(dimethylamino)ethyl]urea
CID 126599287
benzyl (3aS,5bS,11aR,13aS,13bR)-9-(4-ethoxycarbonylcyclohexen-1-yl)-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate
CID 144681853

Frequently Asked Questions

What is the IUPAC name of (3aS,5bS,11aR,13aS,13bR)-11-(hydroxymethyl)-9-(4-methoxycarbonylphenyl)-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid?
The IUPAC name of (3aS,5bS,11aR,13aS,13bR)-11-(hydroxymethyl)-9-(4-methoxycarbonylphenyl)-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid (CID 144981249) is (3aS,5bS,11aR,13aS,13bR)-11-(hydroxymethyl)-9-(4-methoxycarbonylphenyl)-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid.
What is the SMILES notation for (3aS,5bS,11aR,13aS,13bR)-11-(hydroxymethyl)-9-(4-methoxycarbonylphenyl)-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid?
The canonical SMILES for (3aS,5bS,11aR,13aS,13bR)-11-(hydroxymethyl)-9-(4-methoxycarbonylphenyl)-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid is COC(=O)c1ccc(C2=CC(CO)[C@@]3(C)C(CC[C@@]4(C)C5CC[C@@]6(C(=O)O)CCC[C@@H]6[C@H]5CCC43)C2(C)C)cc1.
What is the InChIKey of (3aS,5bS,11aR,13aS,13bR)-11-(hydroxymethyl)-9-(4-methoxycarbonylphenyl)-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid?
The InChIKey is KXKIIKQQZZHFDK-CIQQZQEESA-N. The full InChI is InChI=1S/C35H48O5/c1-32(2)27(21-8-10-22(11-9-21)30(37)40-5)19-23(20-36)34(4)28(32)15-17-33(3)25-14-18-35(31(38)39)16-6-7-26(35)24(25)12-13-29(33)34/h8-11,19,23-26,28-29,36H,6-7,12-18,20H2,1-5H3,(H,38,39)/t23?,24-,25?,26+,28?,29?,33-,34-,35-/m0/s1.
What are the key properties of (3aS,5bS,11aR,13aS,13bR)-11-(hydroxymethyl)-9-(4-methoxycarbonylphenyl)-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid?
(3aS,5bS,11aR,13aS,13bR)-11-(hydroxymethyl)-9-(4-methoxycarbonylphenyl)-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid has a molecular weight of 548.76 g/mol, XLogP of 7.23, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5bS,11aR,13aS,13bR)-11-(hydroxymethyl)-9-(4-methoxycarbonylphenyl)-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid is sourced from PubChem (CID 144981249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).