butyl 6-[6-butoxycarbonyl-2-[(11-butoxycarbonyl-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl)oxy]-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate

C54H86O16 — CID 75192480

About butyl 6-[6-butoxycarbonyl-2-[(11-butoxycarbonyl-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl)oxy]-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate

butyl 6-[6-butoxycarbonyl-2-[(11-butoxycarbonyl-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl)oxy]-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate (PubChem CID 75192480) has the molecular formula C54H86O16 and a molecular weight of 991.27 g/mol. Its IUPAC name is butyl 6-[6-butoxycarbonyl-2-[(11-butoxycarbonyl-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl)oxy]-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate.

Molecular Properties

• Compound Name: butyl 6-[6-butoxycarbonyl-2-[(11-butoxycarbonyl-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl)oxy]-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate
• PubChem CID: 75192480
• Molecular Formula: C54H86O16
• Molecular Weight: 991.27 g/mol
• Exact Mass: 990.59
• IUPAC Name: butyl 6-[6-butoxycarbonyl-2-[(11-butoxycarbonyl-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl)oxy]-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate
• SMILES: CCCCOC(=O)C1OC(OC2C(OC3CCC4(C)C(CCC5(C)C4C(=O)C=C4C6CC(C)(C(=O)OCCCC)CCC6(C)CCC45C)C3(C)C)OC(C(=O)OCCCC)C(O)C2O)C(O)C(O)C1O
• InChI: InChI=1S/C54H86O16/c1-11-14-25-64-44(61)40-36(57)35(56)39(60)46(68-40)70-42-38(59)37(58)41(45(62)65-26-15-12-2)69-47(42)67-34-18-19-52(8)33(49(34,4)5)17-20-54(10)43(52)32(55)28-30-31-29-51(7,48(63)66-27-16-13-3)22-21-50(31,6)23-24-53(30,54)9/h28,31,33-43,46-47,56-60H,11-27,29H2,1-10H3
• InChIKey: OEHZWWRJBNGPNB-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 234.04 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	991.27
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butyl 6-[6-butoxycarbonyl-2-[(11-butoxycarbonyl-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl)oxy]-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate?

The IUPAC name of butyl 6-[6-butoxycarbonyl-2-[(11-butoxycarbonyl-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl)oxy]-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate (CID 75192480) is butyl 6-[6-butoxycarbonyl-2-[(11-butoxycarbonyl-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl)oxy]-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate.

What is the SMILES notation for butyl 6-[6-butoxycarbonyl-2-[(11-butoxycarbonyl-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl)oxy]-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate?

The canonical SMILES for butyl 6-[6-butoxycarbonyl-2-[(11-butoxycarbonyl-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl)oxy]-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate is CCCCOC(=O)C1OC(OC2C(OC3CCC4(C)C(CCC5(C)C4C(=O)C=C4C6CC(C)(C(=O)OCCCC)CCC6(C)CCC45C)C3(C)C)OC(C(=O)OCCCC)C(O)C2O)C(O)C(O)C1O.

What is the InChIKey of butyl 6-[6-butoxycarbonyl-2-[(11-butoxycarbonyl-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl)oxy]-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate?

The InChIKey is OEHZWWRJBNGPNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H86O16/c1-11-14-25-64-44(61)40-36(57)35(56)39(60)46(68-40)70-42-38(59)37(58)41(45(62)65-26-15-12-2)69-47(42)67-34-18-19-52(8)33(49(34,4)5)17-20-54(10)43(52)32(55)28-30-31-29-51(7,48(63)66-27-16-13-3)22-21-50(31,6)23-24-53(30,54)9/h28,31,33-43,46-47,56-60H,11-27,29H2,1-10H3.

What are the key properties of butyl 6-[6-butoxycarbonyl-2-[(11-butoxycarbonyl-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl)oxy]-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate?

butyl 6-[6-butoxycarbonyl-2-[(11-butoxycarbonyl-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl)oxy]-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate has a molecular weight of 991.27 g/mol, XLogP of 6.02, 16 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 6-[6-butoxycarbonyl-2-[(11-butoxycarbonyl-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl)oxy]-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate is sourced from PubChem (CID 75192480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).