(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-[3-(2-carboxyethyl)phenyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid

C39H54O4 — CID 54759762

IUPAC(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-[3-(2-carboxyethyl)phenyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid
SMILESC=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6cccc(CCC(=O)O)c6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIInChI=1S/C39H54O4/c1-24(2)27-15-20-39(34(42)43)22-21-37(6)29(33(27)39)12-13-31-36(5)18-16-28(35(3,4)30(36)17-19-38(31,37)7)26-10-8-9-25(23-26)11-14-32(40)41/h8-10,16,23,27,29-31,33H,1,11-15,17-22H2,2-7H3,(H,40,41)(H,42,43)/t27-,29+,30-,31+,33+,36-,37+,38+,39-/m0/s1
InChIKeyZFGDOMBAFNTJTM-NCJXYFHGSA-N
MW586.86 g/mol
LogP9.44
Rot. Bonds6

About (1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-[3-(2-carboxyethyl)phenyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid

(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-[3-(2-carboxyethyl)phenyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid (PubChem CID 54759762) has the molecular formula C39H54O4 and a molecular weight of 586.86 g/mol. Its IUPAC name is (1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-[3-(2-carboxyethyl)phenyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid.

Molecular Properties

Compound Name(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-[3-(2-carboxyethyl)phenyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid
PubChem CID54759762
Molecular FormulaC39H54O4
Molecular Weight586.86 g/mol
Exact Mass586.40
IUPAC Name(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-[3-(2-carboxyethyl)phenyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid
SMILESC=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6cccc(CCC(=O)O)c6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIInChI=1S/C39H54O4/c1-24(2)27-15-20-39(34(42)43)22-21-37(6)29(33(27)39)12-13-31-36(5)18-16-28(35(3,4)30(36)17-19-38(31,37)7)26-10-8-9-25(23-26)11-14-32(40)41/h8-10,16,23,27,29-31,33H,1,11-15,17-22H2,2-7H3,(H,40,41)(H,42,43)/t27-,29+,30-,31+,33+,36-,37+,38+,39-/m0/s1
InChIKeyZFGDOMBAFNTJTM-NCJXYFHGSA-N
XLogP9.44
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.86
LogP ≤ 59.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-[3-(2-carboxyethyl)phenyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-[3-(2-carboxyethyl)phenyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid?
The IUPAC name of (1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-[3-(2-carboxyethyl)phenyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid (CID 54759762) is (1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-[3-(2-carboxyethyl)phenyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid.
What is the SMILES notation for (1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-[3-(2-carboxyethyl)phenyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid?
The canonical SMILES for (1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-[3-(2-carboxyethyl)phenyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid is C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6cccc(CCC(=O)O)c6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.
What is the InChIKey of (1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-[3-(2-carboxyethyl)phenyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid?
The InChIKey is ZFGDOMBAFNTJTM-NCJXYFHGSA-N. The full InChI is InChI=1S/C39H54O4/c1-24(2)27-15-20-39(34(42)43)22-21-37(6)29(33(27)39)12-13-31-36(5)18-16-28(35(3,4)30(36)17-19-38(31,37)7)26-10-8-9-25(23-26)11-14-32(40)41/h8-10,16,23,27,29-31,33H,1,11-15,17-22H2,2-7H3,(H,40,41)(H,42,43)/t27-,29+,30-,31+,33+,36-,37+,38+,39-/m0/s1.
What are the key properties of (1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-[3-(2-carboxyethyl)phenyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid?
(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-[3-(2-carboxyethyl)phenyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid has a molecular weight of 586.86 g/mol, XLogP of 9.44, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-[3-(2-carboxyethyl)phenyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid is sourced from PubChem (CID 54759762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).