(1R,3aS,5aR,5bR,9S,11aR)-9-(2,3-dihydroxypropanoyloxy)-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

C33H52O6 — CID 10230762

About (1R,3aS,5aR,5bR,9S,11aR)-9-(2,3-dihydroxypropanoyloxy)-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,9S,11aR)-9-(2,3-dihydroxypropanoyloxy)-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 10230762) has the molecular formula C33H52O6 and a molecular weight of 544.77 g/mol. Its IUPAC name is (1R,3aS,5aR,5bR,9S,11aR)-9-(2,3-dihydroxypropanoyloxy)-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,9S,11aR)-9-(2,3-dihydroxypropanoyloxy)-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: 10230762
• Molecular Formula: C33H52O6
• Molecular Weight: 544.77 g/mol
• Exact Mass: 544.38
• IUPAC Name: (1R,3aS,5aR,5bR,9S,11aR)-9-(2,3-dihydroxypropanoyloxy)-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)C1CC[C@]2(C(=O)O)CC[C@]3(C)C(CCC4[C@@]5(C)CC[C@H](OC(=O)C(O)CO)C(C)(C)C5CC[C@]43C)C12
• InChI: InChI=1S/C33H52O6/c1-19(2)20-10-15-33(28(37)38)17-16-31(6)21(26(20)33)8-9-24-30(5)13-12-25(39-27(36)22(35)18-34)29(3,4)23(30)11-14-32(24,31)7/h20-26,34-35H,1,8-18H2,2-7H3,(H,37,38)/t20?,21?,22?,23?,24?,25-,26?,30-,31+,32+,33-/m0/s1
• InChIKey: MRIVAEFINCMSOE-DQURBGEWSA-N
• XLogP: 5.99
• TPSA: 104.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.77
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,3aS,5aR,5bR,9S,11aR)-9-(2,3-dihydroxypropanoyloxy)-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,9S,11aR)-9-(2,3-dihydroxypropanoyloxy)-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 10230762) is (1R,3aS,5aR,5bR,9S,11aR)-9-(2,3-dihydroxypropanoyloxy)-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,9S,11aR)-9-(2,3-dihydroxypropanoyloxy)-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,9S,11aR)-9-(2,3-dihydroxypropanoyloxy)-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)C1CC[C@]2(C(=O)O)CC[C@]3(C)C(CCC4[C@@]5(C)CC[C@H](OC(=O)C(O)CO)C(C)(C)C5CC[C@]43C)C12.

What is the InChIKey of (1R,3aS,5aR,5bR,9S,11aR)-9-(2,3-dihydroxypropanoyloxy)-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 MRIVAEFINCMSOE-DQURBGEWSA-N. The full InChI is InChI=1S/C33H52O6/c1-19(2)20-10-15-33(28(37)38)17-16-31(6)21(26(20)33)8-9-24-30(5)13-12-25(39-27(36)22(35)18-34)29(3,4)23(30)11-14-32(24,31)7/h20-26,34-35H,1,8-18H2,2-7H3,(H,37,38)/t20?,21?,22?,23?,24?,25-,26?,30-,31+,32+,33-/m0/s1.

What are the key properties of (1R,3aS,5aR,5bR,9S,11aR)-9-(2,3-dihydroxypropanoyloxy)-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,9S,11aR)-9-(2,3-dihydroxypropanoyloxy)-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 544.77 g/mol, XLogP of 5.99, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3aS,5aR,5bR,9S,11aR)-9-(2,3-dihydroxypropanoyloxy)-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 10230762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).