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

C40H54O4 — CID 54762135

IUPAC(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-[4-(1-carboxycyclopropyl)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(C7(C(=O)O)CC7)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIInChI=1S/C40H54O4/c1-24(2)27-14-19-40(34(43)44)21-20-37(6)29(32(27)40)12-13-31-36(5)17-15-28(35(3,4)30(36)16-18-38(31,37)7)25-8-10-26(11-9-25)39(22-23-39)33(41)42/h8-11,15,27,29-32H,1,12-14,16-23H2,2-7H3,(H,41,42)(H,43,44)/t27-,29+,30-,31+,32+,36-,37+,38+,40-/m0/s1
InChIKeyPMSBJRSKUCXXTO-GUOHLSHISA-N
MW598.87 g/mol
LogP9.54
Rot. Bonds5

About (1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-[4-(1-carboxycyclopropyl)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-(1-carboxycyclopropyl)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 54762135) has the molecular formula C40H54O4 and a molecular weight of 598.87 g/mol. Its IUPAC name is (1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-[4-(1-carboxycyclopropyl)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-(1-carboxycyclopropyl)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 CID54762135
Molecular FormulaC40H54O4
Molecular Weight598.87 g/mol
Exact Mass598.40
IUPAC Name(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-[4-(1-carboxycyclopropyl)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(C7(C(=O)O)CC7)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIInChI=1S/C40H54O4/c1-24(2)27-14-19-40(34(43)44)21-20-37(6)29(32(27)40)12-13-31-36(5)17-15-28(35(3,4)30(36)16-18-38(31,37)7)25-8-10-26(11-9-25)39(22-23-39)33(41)42/h8-11,15,27,29-32H,1,12-14,16-23H2,2-7H3,(H,41,42)(H,43,44)/t27-,29+,30-,31+,32+,36-,37+,38+,40-/m0/s1
InChIKeyPMSBJRSKUCXXTO-GUOHLSHISA-N
XLogP9.54
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.87
LogP ≤ 59.54
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-[4-(1-carboxycyclopropyl)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-[4-(1-carboxycyclopropyl)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-(1-carboxycyclopropyl)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 54762135) is (1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-[4-(1-carboxycyclopropyl)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-(1-carboxycyclopropyl)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-(1-carboxycyclopropyl)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(C7(C(=O)O)CC7)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-(1-carboxycyclopropyl)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 PMSBJRSKUCXXTO-GUOHLSHISA-N. The full InChI is InChI=1S/C40H54O4/c1-24(2)27-14-19-40(34(43)44)21-20-37(6)29(32(27)40)12-13-31-36(5)17-15-28(35(3,4)30(36)16-18-38(31,37)7)25-8-10-26(11-9-25)39(22-23-39)33(41)42/h8-11,15,27,29-32H,1,12-14,16-23H2,2-7H3,(H,41,42)(H,43,44)/t27-,29+,30-,31+,32+,36-,37+,38+,40-/m0/s1.
What are the key properties of (1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-[4-(1-carboxycyclopropyl)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-(1-carboxycyclopropyl)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 598.87 g/mol, XLogP of 9.54, 5 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-[4-(1-carboxycyclopropyl)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 54762135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).