(2-methoxy-2-oxoethyl) (5aR,5bR,7aR,9S,11aR,13aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-[(E)-prop-1-enyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate

C33H52O5 — CID 42615632

About (2-methoxy-2-oxoethyl) (5aR,5bR,7aR,9S,11aR,13aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-[(E)-prop-1-enyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate

(2-methoxy-2-oxoethyl) (5aR,5bR,7aR,9S,11aR,13aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-[(E)-prop-1-enyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate (PubChem CID 42615632) has the molecular formula C33H52O5 and a molecular weight of 528.77 g/mol. Its IUPAC name is (2-methoxy-2-oxoethyl) (5aR,5bR,7aR,9S,11aR,13aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-[(E)-prop-1-enyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate.

Molecular Properties

• Compound Name: (2-methoxy-2-oxoethyl) (5aR,5bR,7aR,9S,11aR,13aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-[(E)-prop-1-enyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate
• PubChem CID: 42615632
• Molecular Formula: C33H52O5
• Molecular Weight: 528.77 g/mol
• Exact Mass: 528.38
• IUPAC Name: (2-methoxy-2-oxoethyl) (5aR,5bR,7aR,9S,11aR,13aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-[(E)-prop-1-enyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate
• SMILES: C/C=C/C1CCC2(C(=O)OCC(=O)OC)CC[C@]3(C)[C@H](CCC4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)C12
• InChI: InChI=1S/C33H52O5/c1-8-9-21-12-17-33(28(36)38-20-26(35)37-7)19-18-31(5)22(27(21)33)10-11-24-30(4)15-14-25(34)29(2,3)23(30)13-16-32(24,31)6/h8-9,21-25,27,34H,10-20H2,1-7H3/b9-8+/t21?,22-,23+,24?,25+,27?,30+,31-,32-,33?/m1/s1
• InChIKey: GAKMMEFYCZIRGQ-UZWUQSKDSA-N
• XLogP: 6.72
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.77
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	1
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 (2-methoxy-2-oxoethyl) (5aR,5bR,7aR,9S,11aR,13aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-[(E)-prop-1-enyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate?

The IUPAC name of (2-methoxy-2-oxoethyl) (5aR,5bR,7aR,9S,11aR,13aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-[(E)-prop-1-enyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate (CID 42615632) is (2-methoxy-2-oxoethyl) (5aR,5bR,7aR,9S,11aR,13aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-[(E)-prop-1-enyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate.

What is the SMILES notation for (2-methoxy-2-oxoethyl) (5aR,5bR,7aR,9S,11aR,13aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-[(E)-prop-1-enyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate?

The canonical SMILES for (2-methoxy-2-oxoethyl) (5aR,5bR,7aR,9S,11aR,13aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-[(E)-prop-1-enyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate is C/C=C/C1CCC2(C(=O)OCC(=O)OC)CC[C@]3(C)[C@H](CCC4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)C12.

What is the InChIKey of (2-methoxy-2-oxoethyl) (5aR,5bR,7aR,9S,11aR,13aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-[(E)-prop-1-enyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate?

The InChIKey is GAKMMEFYCZIRGQ-UZWUQSKDSA-N. The full InChI is InChI=1S/C33H52O5/c1-8-9-21-12-17-33(28(36)38-20-26(35)37-7)19-18-31(5)22(27(21)33)10-11-24-30(4)15-14-25(34)29(2,3)23(30)13-16-32(24,31)6/h8-9,21-25,27,34H,10-20H2,1-7H3/b9-8+/t21?,22-,23+,24?,25+,27?,30+,31-,32-,33?/m1/s1.

What are the key properties of (2-methoxy-2-oxoethyl) (5aR,5bR,7aR,9S,11aR,13aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-[(E)-prop-1-enyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate?

(2-methoxy-2-oxoethyl) (5aR,5bR,7aR,9S,11aR,13aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-[(E)-prop-1-enyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate has a molecular weight of 528.77 g/mol, XLogP of 6.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2-methoxy-2-oxoethyl) (5aR,5bR,7aR,9S,11aR,13aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-[(E)-prop-1-enyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate is sourced from PubChem (CID 42615632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).