(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-[4-(3-carboxypropanoylamino)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

C40H55NO5 — CID 54762134

IUPAC(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-[4-(3-carboxypropanoylamino)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(c6ccc(NC(=O)CCC(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIInChI=1S/C40H55NO5/c1-24(2)27-16-21-40(35(45)46)23-22-38(6)29(34(27)40)12-13-31-37(5)19-17-28(36(3,4)30(37)18-20-39(31,38)7)25-8-10-26(11-9-25)41-32(42)14-15-33(43)44/h8-11,17,27,29-31,34H,1,12-16,18-23H2,2-7H3,(H,41,42)(H,43,44)(H,45,46)/t27-,29+,30-,31+,34+,37-,38+,39+,40-/m0/s1
InChIKeyOJXAUTDCWNZCLO-OGWCYFGTSA-N
MW629.88 g/mol
LogP9.23
Rot. Bonds7

About (1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-[4-(3-carboxypropanoylamino)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-[4-(3-carboxypropanoylamino)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 54762134) has the molecular formula C40H55NO5 and a molecular weight of 629.88 g/mol. Its IUPAC name is (1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-[4-(3-carboxypropanoylamino)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-[4-(3-carboxypropanoylamino)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 CID54762134
Molecular FormulaC40H55NO5
Molecular Weight629.88 g/mol
Exact Mass629.41
IUPAC Name(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-[4-(3-carboxypropanoylamino)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(c6ccc(NC(=O)CCC(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIInChI=1S/C40H55NO5/c1-24(2)27-16-21-40(35(45)46)23-22-38(6)29(34(27)40)12-13-31-37(5)19-17-28(36(3,4)30(37)18-20-39(31,38)7)25-8-10-26(11-9-25)41-32(42)14-15-33(43)44/h8-11,17,27,29-31,34H,1,12-16,18-23H2,2-7H3,(H,41,42)(H,43,44)(H,45,46)/t27-,29+,30-,31+,34+,37-,38+,39+,40-/m0/s1
InChIKeyOJXAUTDCWNZCLO-OGWCYFGTSA-N
XLogP9.23
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.88
LogP ≤ 59.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-[4-(3-carboxypropanoylamino)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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Related Compounds

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2,5-Diphenyl-6-(4-toluidinocarbonyl)-3-cyclohexene-1-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of (1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-[4-(3-carboxypropanoylamino)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-[4-(3-carboxypropanoylamino)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 54762134) is (1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-[4-(3-carboxypropanoylamino)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-[4-(3-carboxypropanoylamino)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-[4-(3-carboxypropanoylamino)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(c6ccc(NC(=O)CCC(=O)O)cc6)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-[4-(3-carboxypropanoylamino)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 OJXAUTDCWNZCLO-OGWCYFGTSA-N. The full InChI is InChI=1S/C40H55NO5/c1-24(2)27-16-21-40(35(45)46)23-22-38(6)29(34(27)40)12-13-31-37(5)19-17-28(36(3,4)30(37)18-20-39(31,38)7)25-8-10-26(11-9-25)41-32(42)14-15-33(43)44/h8-11,17,27,29-31,34H,1,12-16,18-23H2,2-7H3,(H,41,42)(H,43,44)(H,45,46)/t27-,29+,30-,31+,34+,37-,38+,39+,40-/m0/s1.
What are the key properties of (1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-[4-(3-carboxypropanoylamino)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-[4-(3-carboxypropanoylamino)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 629.88 g/mol, XLogP of 9.23, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-[4-(3-carboxypropanoylamino)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 54762134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).