methyl (1R,3aS,5aS,5bR,7aR,11aR,11bR,13aR,13bR)-9-acetyloxy-5a-(acetyloxymethyl)-5b,8,8,11a-tetramethyl-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-carboxylate

C35H54O6 — CID 101420438

About methyl (1R,3aS,5aS,5bR,7aR,11aR,11bR,13aR,13bR)-9-acetyloxy-5a-(acetyloxymethyl)-5b,8,8,11a-tetramethyl-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-carboxylate

methyl (1R,3aS,5aS,5bR,7aR,11aR,11bR,13aR,13bR)-9-acetyloxy-5a-(acetyloxymethyl)-5b,8,8,11a-tetramethyl-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-carboxylate (PubChem CID 101420438) has the molecular formula C35H54O6 and a molecular weight of 570.81 g/mol. Its IUPAC name is methyl (1R,3aS,5aS,5bR,7aR,11aR,11bR,13aR,13bR)-9-acetyloxy-5a-(acetyloxymethyl)-5b,8,8,11a-tetramethyl-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-carboxylate.

Molecular Properties

• Compound Name: methyl (1R,3aS,5aS,5bR,7aR,11aR,11bR,13aR,13bR)-9-acetyloxy-5a-(acetyloxymethyl)-5b,8,8,11a-tetramethyl-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-carboxylate
• PubChem CID: 101420438
• Molecular Formula: C35H54O6
• Molecular Weight: 570.81 g/mol
• Exact Mass: 570.39
• IUPAC Name: methyl (1R,3aS,5aS,5bR,7aR,11aR,11bR,13aR,13bR)-9-acetyloxy-5a-(acetyloxymethyl)-5b,8,8,11a-tetramethyl-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-carboxylate
• SMILES: C=C(C)[C@@H]1CC[C@]2(C(=O)OC)CC[C@]3(COC(C)=O)[C@H](CC[C@@H]4[C@@]5(C)CCC(OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C35H54O6/c1-21(2)24-12-17-34(30(38)39-9)18-19-35(20-40-22(3)36)25(29(24)34)10-11-27-32(7)15-14-28(41-23(4)37)31(5,6)26(32)13-16-33(27,35)8/h24-29H,1,10-20H2,2-9H3/t24-,25+,26-,27+,28?,29+,32-,33+,34-,35-/m0/s1
• InChIKey: OJLUVLWDVHUQAR-VVLIUEMZSA-N
• XLogP: 7.29
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.81
LogP ≤ 5	7.29
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 methyl (1R,3aS,5aS,5bR,7aR,11aR,11bR,13aR,13bR)-9-acetyloxy-5a-(acetyloxymethyl)-5b,8,8,11a-tetramethyl-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-carboxylate?

The IUPAC name of methyl (1R,3aS,5aS,5bR,7aR,11aR,11bR,13aR,13bR)-9-acetyloxy-5a-(acetyloxymethyl)-5b,8,8,11a-tetramethyl-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-carboxylate (CID 101420438) is methyl (1R,3aS,5aS,5bR,7aR,11aR,11bR,13aR,13bR)-9-acetyloxy-5a-(acetyloxymethyl)-5b,8,8,11a-tetramethyl-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-carboxylate.

What is the SMILES notation for methyl (1R,3aS,5aS,5bR,7aR,11aR,11bR,13aR,13bR)-9-acetyloxy-5a-(acetyloxymethyl)-5b,8,8,11a-tetramethyl-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-carboxylate?

The canonical SMILES for methyl (1R,3aS,5aS,5bR,7aR,11aR,11bR,13aR,13bR)-9-acetyloxy-5a-(acetyloxymethyl)-5b,8,8,11a-tetramethyl-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-carboxylate is C=C(C)[C@@H]1CC[C@]2(C(=O)OC)CC[C@]3(COC(C)=O)[C@H](CC[C@@H]4[C@@]5(C)CCC(OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.

What is the InChIKey of methyl (1R,3aS,5aS,5bR,7aR,11aR,11bR,13aR,13bR)-9-acetyloxy-5a-(acetyloxymethyl)-5b,8,8,11a-tetramethyl-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-carboxylate?

The InChIKey is OJLUVLWDVHUQAR-VVLIUEMZSA-N. The full InChI is InChI=1S/C35H54O6/c1-21(2)24-12-17-34(30(38)39-9)18-19-35(20-40-22(3)36)25(29(24)34)10-11-27-32(7)15-14-28(41-23(4)37)31(5,6)26(32)13-16-33(27,35)8/h24-29H,1,10-20H2,2-9H3/t24-,25+,26-,27+,28?,29+,32-,33+,34-,35-/m0/s1.

What are the key properties of methyl (1R,3aS,5aS,5bR,7aR,11aR,11bR,13aR,13bR)-9-acetyloxy-5a-(acetyloxymethyl)-5b,8,8,11a-tetramethyl-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-carboxylate?

methyl (1R,3aS,5aS,5bR,7aR,11aR,11bR,13aR,13bR)-9-acetyloxy-5a-(acetyloxymethyl)-5b,8,8,11a-tetramethyl-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-carboxylate has a molecular weight of 570.81 g/mol, XLogP of 7.29, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1R,3aS,5aS,5bR,7aR,11aR,11bR,13aR,13bR)-9-acetyloxy-5a-(acetyloxymethyl)-5b,8,8,11a-tetramethyl-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-carboxylate is sourced from PubChem (CID 101420438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).