(1R,3aS,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-9-[(E)-3-(2,3-dihydroxyphenyl)prop-2-enoyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid

C39H54O5 — CID 70071009

About (1R,3aS,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-9-[(E)-3-(2,3-dihydroxyphenyl)prop-2-enoyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid

(1R,3aS,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-9-[(E)-3-(2,3-dihydroxyphenyl)prop-2-enoyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid (PubChem CID 70071009) has the molecular formula C39H54O5 and a molecular weight of 602.86 g/mol. Its IUPAC name is (1R,3aS,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-9-[(E)-3-(2,3-dihydroxyphenyl)prop-2-enoyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid.

Molecular Properties

• Compound Name: (1R,3aS,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-9-[(E)-3-(2,3-dihydroxyphenyl)prop-2-enoyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
• PubChem CID: 70071009
• Molecular Formula: C39H54O5
• Molecular Weight: 602.86 g/mol
• Exact Mass: 602.40
• IUPAC Name: (1R,3aS,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-9-[(E)-3-(2,3-dihydroxyphenyl)prop-2-enoyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
• SMILES: 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@H](C(=O)/C=C/c6cccc(O)c6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C39H54O5/c1-23(2)25-15-20-39(34(43)44)22-21-37(6)27(32(25)39)12-14-31-36(5)18-16-26(35(3,4)30(36)17-19-38(31,37)7)28(40)13-11-24-9-8-10-29(41)33(24)42/h8-11,13,25-27,30-32,41-42H,1,12,14-22H2,2-7H3,(H,43,44)/b13-11+/t25-,26+,27+,30-,31+,32+,36-,37+,38+,39-/m0/s1
• InChIKey: OQISBHSWSPKHFP-LLGREVRYSA-N
• XLogP: 9.04
• TPSA: 94.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.86
LogP ≤ 5	9.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,3aS,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-9-[(E)-3-(2,3-dihydroxyphenyl)prop-2-enoyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid?

The IUPAC name of (1R,3aS,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-9-[(E)-3-(2,3-dihydroxyphenyl)prop-2-enoyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid (CID 70071009) is (1R,3aS,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-9-[(E)-3-(2,3-dihydroxyphenyl)prop-2-enoyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid.

What is the SMILES notation for (1R,3aS,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-9-[(E)-3-(2,3-dihydroxyphenyl)prop-2-enoyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid?

The canonical SMILES for (1R,3aS,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-9-[(E)-3-(2,3-dihydroxyphenyl)prop-2-enoyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[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@H](C(=O)/C=C/c6cccc(O)c6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.

What is the InChIKey of (1R,3aS,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-9-[(E)-3-(2,3-dihydroxyphenyl)prop-2-enoyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid?

The InChIKey is OQISBHSWSPKHFP-LLGREVRYSA-N. The full InChI is InChI=1S/C39H54O5/c1-23(2)25-15-20-39(34(43)44)22-21-37(6)27(32(25)39)12-14-31-36(5)18-16-26(35(3,4)30(36)17-19-38(31,37)7)28(40)13-11-24-9-8-10-29(41)33(24)42/h8-11,13,25-27,30-32,41-42H,1,12,14-22H2,2-7H3,(H,43,44)/b13-11+/t25-,26+,27+,30-,31+,32+,36-,37+,38+,39-/m0/s1.

What are the key properties of (1R,3aS,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-9-[(E)-3-(2,3-dihydroxyphenyl)prop-2-enoyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid?

(1R,3aS,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-9-[(E)-3-(2,3-dihydroxyphenyl)prop-2-enoyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid has a molecular weight of 602.86 g/mol, XLogP of 9.04, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3aS,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-9-[(E)-3-(2,3-dihydroxyphenyl)prop-2-enoyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid is sourced from PubChem (CID 70071009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).