methyl (3aR,5aR,5bR,9S,11aR)-9-[4-acetyloxy-6-(acetyloxymethyl)-5-methyloxan-2-yl]oxy-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysene-3a-carboxylate

C42H64O9 — CID 58422915

About methyl (3aR,5aR,5bR,9S,11aR)-9-[4-acetyloxy-6-(acetyloxymethyl)-5-methyloxan-2-yl]oxy-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysene-3a-carboxylate

methyl (3aR,5aR,5bR,9S,11aR)-9-[4-acetyloxy-6-(acetyloxymethyl)-5-methyloxan-2-yl]oxy-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysene-3a-carboxylate (PubChem CID 58422915) has the molecular formula C42H64O9 and a molecular weight of 712.97 g/mol. Its IUPAC name is methyl (3aR,5aR,5bR,9S,11aR)-9-[4-acetyloxy-6-(acetyloxymethyl)-5-methyloxan-2-yl]oxy-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysene-3a-carboxylate.

Molecular Properties

• Compound Name: methyl (3aR,5aR,5bR,9S,11aR)-9-[4-acetyloxy-6-(acetyloxymethyl)-5-methyloxan-2-yl]oxy-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysene-3a-carboxylate
• PubChem CID: 58422915
• Molecular Formula: C42H64O9
• Molecular Weight: 712.97 g/mol
• Exact Mass: 712.46
• IUPAC Name: methyl (3aR,5aR,5bR,9S,11aR)-9-[4-acetyloxy-6-(acetyloxymethyl)-5-methyloxan-2-yl]oxy-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysene-3a-carboxylate
• SMILES: COC(=O)[C@@]12CC[C@]3(C)C(CCC4[C@@]5(C)CC[C@H](OC6CC(OC(C)=O)C(C)C(COC(C)=O)O6)C(C)(C)C5CC[C@]43C)C1=C(C(C)C)C(=O)C2
• InChI: InChI=1S/C42H64O9/c1-23(2)35-28(45)21-42(37(46)47-11)19-18-40(9)27(36(35)42)12-13-32-39(8)16-15-33(38(6,7)31(39)14-17-41(32,40)10)51-34-20-29(49-26(5)44)24(3)30(50-34)22-48-25(4)43/h23-24,27,29-34H,12-22H2,1-11H3/t24?,27?,29?,30?,31?,32?,33-,34?,39-,40+,41+,42+/m0/s1
• InChIKey: CUEWCOVGNIHDMG-VEZQGKPZSA-N
• XLogP: 7.77
• TPSA: 114.43 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.97
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (3aR,5aR,5bR,9S,11aR)-9-[4-acetyloxy-6-(acetyloxymethyl)-5-methyloxan-2-yl]oxy-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysene-3a-carboxylate?

The IUPAC name of methyl (3aR,5aR,5bR,9S,11aR)-9-[4-acetyloxy-6-(acetyloxymethyl)-5-methyloxan-2-yl]oxy-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysene-3a-carboxylate (CID 58422915) is methyl (3aR,5aR,5bR,9S,11aR)-9-[4-acetyloxy-6-(acetyloxymethyl)-5-methyloxan-2-yl]oxy-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysene-3a-carboxylate.

What is the SMILES notation for methyl (3aR,5aR,5bR,9S,11aR)-9-[4-acetyloxy-6-(acetyloxymethyl)-5-methyloxan-2-yl]oxy-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysene-3a-carboxylate?

The canonical SMILES for methyl (3aR,5aR,5bR,9S,11aR)-9-[4-acetyloxy-6-(acetyloxymethyl)-5-methyloxan-2-yl]oxy-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysene-3a-carboxylate is COC(=O)[C@@]12CC[C@]3(C)C(CCC4[C@@]5(C)CC[C@H](OC6CC(OC(C)=O)C(C)C(COC(C)=O)O6)C(C)(C)C5CC[C@]43C)C1=C(C(C)C)C(=O)C2.

What is the InChIKey of methyl (3aR,5aR,5bR,9S,11aR)-9-[4-acetyloxy-6-(acetyloxymethyl)-5-methyloxan-2-yl]oxy-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysene-3a-carboxylate?

The InChIKey is CUEWCOVGNIHDMG-VEZQGKPZSA-N. The full InChI is InChI=1S/C42H64O9/c1-23(2)35-28(45)21-42(37(46)47-11)19-18-40(9)27(36(35)42)12-13-32-39(8)16-15-33(38(6,7)31(39)14-17-41(32,40)10)51-34-20-29(49-26(5)44)24(3)30(50-34)22-48-25(4)43/h23-24,27,29-34H,12-22H2,1-11H3/t24?,27?,29?,30?,31?,32?,33-,34?,39-,40+,41+,42+/m0/s1.

What are the key properties of methyl (3aR,5aR,5bR,9S,11aR)-9-[4-acetyloxy-6-(acetyloxymethyl)-5-methyloxan-2-yl]oxy-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysene-3a-carboxylate?

methyl (3aR,5aR,5bR,9S,11aR)-9-[4-acetyloxy-6-(acetyloxymethyl)-5-methyloxan-2-yl]oxy-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysene-3a-carboxylate has a molecular weight of 712.97 g/mol, XLogP of 7.77, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3aR,5aR,5bR,9S,11aR)-9-[4-acetyloxy-6-(acetyloxymethyl)-5-methyloxan-2-yl]oxy-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysene-3a-carboxylate is sourced from PubChem (CID 58422915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).