4-O-[[(5aR,5bR,11aR)-9-acetyloxy-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]chrysen-3a-yl]methyl] 1-O-methyl butanedioate

C37H58O6 — CID 18397858

About 4-O-[[(5aR,5bR,11aR)-9-acetyloxy-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]chrysen-3a-yl]methyl] 1-O-methyl butanedioate

4-O-[[(5aR,5bR,11aR)-9-acetyloxy-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]chrysen-3a-yl]methyl] 1-O-methyl butanedioate (PubChem CID 18397858) has the molecular formula C37H58O6 and a molecular weight of 598.87 g/mol. Its IUPAC name is 4-O-[[(5aR,5bR,11aR)-9-acetyloxy-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]chrysen-3a-yl]methyl] 1-O-methyl butanedioate.

Molecular Properties

• Compound Name: 4-O-[[(5aR,5bR,11aR)-9-acetyloxy-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]chrysen-3a-yl]methyl] 1-O-methyl butanedioate
• PubChem CID: 18397858
• Molecular Formula: C37H58O6
• Molecular Weight: 598.87 g/mol
• Exact Mass: 598.42
• IUPAC Name: 4-O-[[(5aR,5bR,11aR)-9-acetyloxy-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]chrysen-3a-yl]methyl] 1-O-methyl butanedioate
• SMILES: C=C(C)C1CCC2(COC(=O)CCC(=O)OC)CC[C@]3(C)C(CCC4[C@@]5(C)CCC(OC(C)=O)C(C)(C)C5CC[C@]43C)C12
• InChI: InChI=1S/C37H58O6/c1-23(2)25-14-19-37(22-42-31(40)13-12-30(39)41-9)21-20-35(7)26(32(25)37)10-11-28-34(6)17-16-29(43-24(3)38)33(4,5)27(34)15-18-36(28,35)8/h25-29,32H,1,10-22H2,2-9H3/t25?,26?,27?,28?,29?,32?,34-,35+,36+,37?/m0/s1
• InChIKey: JQKSESDBFXGNIL-BSKVIZMUSA-N
• XLogP: 8.07
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.87
LogP ≤ 5	8.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-O-[[(5aR,5bR,11aR)-9-acetyloxy-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]chrysen-3a-yl]methyl] 1-O-methyl butanedioate?

The IUPAC name of 4-O-[[(5aR,5bR,11aR)-9-acetyloxy-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]chrysen-3a-yl]methyl] 1-O-methyl butanedioate (CID 18397858) is 4-O-[[(5aR,5bR,11aR)-9-acetyloxy-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]chrysen-3a-yl]methyl] 1-O-methyl butanedioate.

What is the SMILES notation for 4-O-[[(5aR,5bR,11aR)-9-acetyloxy-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]chrysen-3a-yl]methyl] 1-O-methyl butanedioate?

The canonical SMILES for 4-O-[[(5aR,5bR,11aR)-9-acetyloxy-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]chrysen-3a-yl]methyl] 1-O-methyl butanedioate is C=C(C)C1CCC2(COC(=O)CCC(=O)OC)CC[C@]3(C)C(CCC4[C@@]5(C)CCC(OC(C)=O)C(C)(C)C5CC[C@]43C)C12.

What is the InChIKey of 4-O-[[(5aR,5bR,11aR)-9-acetyloxy-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]chrysen-3a-yl]methyl] 1-O-methyl butanedioate?

The InChIKey is JQKSESDBFXGNIL-BSKVIZMUSA-N. The full InChI is InChI=1S/C37H58O6/c1-23(2)25-14-19-37(22-42-31(40)13-12-30(39)41-9)21-20-35(7)26(32(25)37)10-11-28-34(6)17-16-29(43-24(3)38)33(4,5)27(34)15-18-36(28,35)8/h25-29,32H,1,10-22H2,2-9H3/t25?,26?,27?,28?,29?,32?,34-,35+,36+,37?/m0/s1.

What are the key properties of 4-O-[[(5aR,5bR,11aR)-9-acetyloxy-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]chrysen-3a-yl]methyl] 1-O-methyl butanedioate?

4-O-[[(5aR,5bR,11aR)-9-acetyloxy-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]chrysen-3a-yl]methyl] 1-O-methyl butanedioate has a molecular weight of 598.87 g/mol, XLogP of 8.07, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-[[(5aR,5bR,11aR)-9-acetyloxy-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]chrysen-3a-yl]methyl] 1-O-methyl butanedioate is sourced from PubChem (CID 18397858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).