butyl (2R,3R,4R,5S,6S)-6-[(2R,3S,4S,5R,6R)-2-[[(3R,4aS,6aR,6bS,8aS,11S,12aR,14aR,14bS)-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]-6-butoxycarbonyl-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate

C54H86O16 — CID 129448101

About butyl (2R,3R,4R,5S,6S)-6-[(2R,3S,4S,5R,6R)-2-[[(3R,4aS,6aR,6bS,8aS,11S,12aR,14aR,14bS)-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]-6-butoxycarbonyl-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate

butyl (2R,3R,4R,5S,6S)-6-[(2R,3S,4S,5R,6R)-2-[[(3R,4aS,6aR,6bS,8aS,11S,12aR,14aR,14bS)-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]-6-butoxycarbonyl-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate (PubChem CID 129448101) has the molecular formula C54H86O16 and a molecular weight of 991.27 g/mol. Its IUPAC name is butyl (2R,3R,4R,5S,6S)-6-[(2R,3S,4S,5R,6R)-2-[[(3R,4aS,6aR,6bS,8aS,11S,12aR,14aR,14bS)-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]-6-butoxycarbonyl-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate.

Molecular Properties

• Compound Name: butyl (2R,3R,4R,5S,6S)-6-[(2R,3S,4S,5R,6R)-2-[[(3R,4aS,6aR,6bS,8aS,11S,12aR,14aR,14bS)-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]-6-butoxycarbonyl-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate
• PubChem CID: 129448101
• Molecular Formula: C54H86O16
• Molecular Weight: 991.27 g/mol
• Exact Mass: 990.59
• IUPAC Name: butyl (2R,3R,4R,5S,6S)-6-[(2R,3S,4S,5R,6R)-2-[[(3R,4aS,6aR,6bS,8aS,11S,12aR,14aR,14bS)-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]-6-butoxycarbonyl-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate
• SMILES: CCCCOC(=O)[C@@H]1O[C@H](O[C@@H]2[C@H](O[C@@H]3CC[C@@]4(C)[C@H](CC[C@]5(C)[C@@H]4C(=O)C=C4[C@@H]6C[C@@](C)(C(=O)OCCCC)CC[C@]6(C)CC[C@]45C)C3(C)C)O[C@@H](C(=O)OCCCC)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O
• 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/t31-,33+,34+,35+,36+,37+,38-,39-,40+,41+,42-,43+,46+,47+,50+,51-,52-,53+,54+/m0/s1
• InChIKey: OEHZWWRJBNGPNB-UTWNLSBUSA-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 (2R,3R,4R,5S,6S)-6-[(2R,3S,4S,5R,6R)-2-[[(3R,4aS,6aR,6bS,8aS,11S,12aR,14aR,14bS)-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]-6-butoxycarbonyl-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate?

The IUPAC name of butyl (2R,3R,4R,5S,6S)-6-[(2R,3S,4S,5R,6R)-2-[[(3R,4aS,6aR,6bS,8aS,11S,12aR,14aR,14bS)-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]-6-butoxycarbonyl-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate (CID 129448101) is butyl (2R,3R,4R,5S,6S)-6-[(2R,3S,4S,5R,6R)-2-[[(3R,4aS,6aR,6bS,8aS,11S,12aR,14aR,14bS)-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]-6-butoxycarbonyl-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate.

What is the SMILES notation for butyl (2R,3R,4R,5S,6S)-6-[(2R,3S,4S,5R,6R)-2-[[(3R,4aS,6aR,6bS,8aS,11S,12aR,14aR,14bS)-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]-6-butoxycarbonyl-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate?

The canonical SMILES for butyl (2R,3R,4R,5S,6S)-6-[(2R,3S,4S,5R,6R)-2-[[(3R,4aS,6aR,6bS,8aS,11S,12aR,14aR,14bS)-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]-6-butoxycarbonyl-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate is CCCCOC(=O)[C@@H]1O[C@H](O[C@@H]2[C@H](O[C@@H]3CC[C@@]4(C)[C@H](CC[C@]5(C)[C@@H]4C(=O)C=C4[C@@H]6C[C@@](C)(C(=O)OCCCC)CC[C@]6(C)CC[C@]45C)C3(C)C)O[C@@H](C(=O)OCCCC)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of butyl (2R,3R,4R,5S,6S)-6-[(2R,3S,4S,5R,6R)-2-[[(3R,4aS,6aR,6bS,8aS,11S,12aR,14aR,14bS)-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]-6-butoxycarbonyl-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate?

The InChIKey is OEHZWWRJBNGPNB-UTWNLSBUSA-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/t31-,33+,34+,35+,36+,37+,38-,39-,40+,41+,42-,43+,46+,47+,50+,51-,52-,53+,54+/m0/s1.

What are the key properties of butyl (2R,3R,4R,5S,6S)-6-[(2R,3S,4S,5R,6R)-2-[[(3R,4aS,6aR,6bS,8aS,11S,12aR,14aR,14bS)-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]-6-butoxycarbonyl-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate?

butyl (2R,3R,4R,5S,6S)-6-[(2R,3S,4S,5R,6R)-2-[[(3R,4aS,6aR,6bS,8aS,11S,12aR,14aR,14bS)-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]-6-butoxycarbonyl-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 (2R,3R,4R,5S,6S)-6-[(2R,3S,4S,5R,6R)-2-[[(3R,4aS,6aR,6bS,8aS,11S,12aR,14aR,14bS)-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]-6-butoxycarbonyl-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate is sourced from PubChem (CID 129448101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).