methyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[(2S,3R,4S,5S,6S)-4,5-dihydroxy-6-[[(E)-(4-hydroxyphenyl)methylideneamino]carbamoyl]-3-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-[[(E)-(4-hydroxyphenyl)methylideneamino]carbamoyl]oxan-2-yl]oxyoxan-2-yl]oxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate

C57H76N4O16 — CID 155563245

About methyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[(2S,3R,4S,5S,6S)-4,5-dihydroxy-6-[[(E)-(4-hydroxyphenyl)methylideneamino]carbamoyl]-3-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-[[(E)-(4-hydroxyphenyl)methylideneamino]carbamoyl]oxan-2-yl]oxyoxan-2-yl]oxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate

methyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[(2S,3R,4S,5S,6S)-4,5-dihydroxy-6-[[(E)-(4-hydroxyphenyl)methylideneamino]carbamoyl]-3-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-[[(E)-(4-hydroxyphenyl)methylideneamino]carbamoyl]oxan-2-yl]oxyoxan-2-yl]oxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate (PubChem CID 155563245) has the molecular formula C57H76N4O16 and a molecular weight of 1073.25 g/mol. Its IUPAC name is methyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[(2S,3R,4S,5S,6S)-4,5-dihydroxy-6-[[(E)-(4-hydroxyphenyl)methylideneamino]carbamoyl]-3-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-[[(E)-(4-hydroxyphenyl)methylideneamino]carbamoyl]oxan-2-yl]oxyoxan-2-yl]oxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[(2S,3R,4S,5S,6S)-4,5-dihydroxy-6-[[(E)-(4-hydroxyphenyl)methylideneamino]carbamoyl]-3-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-[[(E)-(4-hydroxyphenyl)methylideneamino]carbamoyl]oxan-2-yl]oxyoxan-2-yl]oxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate
• PubChem CID: 155563245
• Molecular Formula: C57H76N4O16
• Molecular Weight: 1073.25 g/mol
• Exact Mass: 1072.53
• IUPAC Name: methyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[(2S,3R,4S,5S,6S)-4,5-dihydroxy-6-[[(E)-(4-hydroxyphenyl)methylideneamino]carbamoyl]-3-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-[[(E)-(4-hydroxyphenyl)methylideneamino]carbamoyl]oxan-2-yl]oxyoxan-2-yl]oxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate
• SMILES: COC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O[C@H]6O[C@H](C(=O)N/N=C/c7ccc(O)cc7)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](C(=O)N/N=C/c7ccc(O)cc7)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
• InChI: InChI=1S/C57H76N4O16/c1-52(2)36-17-20-57(7)46(35(64)25-33-34-26-54(4,51(72)73-8)22-21-53(34,3)23-24-56(33,57)6)55(36,5)19-18-37(52)74-50-45(41(68)40(67)44(76-50)48(71)61-59-28-30-11-15-32(63)16-12-30)77-49-42(69)38(65)39(66)43(75-49)47(70)60-58-27-29-9-13-31(62)14-10-29/h9-16,25,27-28,34,36-46,49-50,62-63,65-69H,17-24,26H2,1-8H3,(H,60,70)(H,61,71)/b58-27+,59-28+/t34-,36-,37-,38-,39-,40-,41-,42+,43-,44-,45+,46+,49-,50-,53+,54-,55-,56+,57+/m0/s1
• InChIKey: AKMZBHIMWOMVOT-AIHJMDNQSA-N
• XLogP: 3.88
• TPSA: 304.82 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 18
• Rotatable Bonds: 11
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1073.25
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'saponine_derivative', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[(2S,3R,4S,5S,6S)-4,5-dihydroxy-6-[[(E)-(4-hydroxyphenyl)methylideneamino]carbamoyl]-3-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-[[(E)-(4-hydroxyphenyl)methylideneamino]carbamoyl]oxan-2-yl]oxyoxan-2-yl]oxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate?

The IUPAC name of methyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[(2S,3R,4S,5S,6S)-4,5-dihydroxy-6-[[(E)-(4-hydroxyphenyl)methylideneamino]carbamoyl]-3-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-[[(E)-(4-hydroxyphenyl)methylideneamino]carbamoyl]oxan-2-yl]oxyoxan-2-yl]oxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate (CID 155563245) is methyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[(2S,3R,4S,5S,6S)-4,5-dihydroxy-6-[[(E)-(4-hydroxyphenyl)methylideneamino]carbamoyl]-3-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-[[(E)-(4-hydroxyphenyl)methylideneamino]carbamoyl]oxan-2-yl]oxyoxan-2-yl]oxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate.

What is the SMILES notation for methyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[(2S,3R,4S,5S,6S)-4,5-dihydroxy-6-[[(E)-(4-hydroxyphenyl)methylideneamino]carbamoyl]-3-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-[[(E)-(4-hydroxyphenyl)methylideneamino]carbamoyl]oxan-2-yl]oxyoxan-2-yl]oxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate?

The canonical SMILES for methyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[(2S,3R,4S,5S,6S)-4,5-dihydroxy-6-[[(E)-(4-hydroxyphenyl)methylideneamino]carbamoyl]-3-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-[[(E)-(4-hydroxyphenyl)methylideneamino]carbamoyl]oxan-2-yl]oxyoxan-2-yl]oxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate is COC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O[C@H]6O[C@H](C(=O)N/N=C/c7ccc(O)cc7)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](C(=O)N/N=C/c7ccc(O)cc7)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1.

What is the InChIKey of methyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[(2S,3R,4S,5S,6S)-4,5-dihydroxy-6-[[(E)-(4-hydroxyphenyl)methylideneamino]carbamoyl]-3-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-[[(E)-(4-hydroxyphenyl)methylideneamino]carbamoyl]oxan-2-yl]oxyoxan-2-yl]oxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate?

The InChIKey is AKMZBHIMWOMVOT-AIHJMDNQSA-N. The full InChI is InChI=1S/C57H76N4O16/c1-52(2)36-17-20-57(7)46(35(64)25-33-34-26-54(4,51(72)73-8)22-21-53(34,3)23-24-56(33,57)6)55(36,5)19-18-37(52)74-50-45(41(68)40(67)44(76-50)48(71)61-59-28-30-11-15-32(63)16-12-30)77-49-42(69)38(65)39(66)43(75-49)47(70)60-58-27-29-9-13-31(62)14-10-29/h9-16,25,27-28,34,36-46,49-50,62-63,65-69H,17-24,26H2,1-8H3,(H,60,70)(H,61,71)/b58-27+,59-28+/t34-,36-,37-,38-,39-,40-,41-,42+,43-,44-,45+,46+,49-,50-,53+,54-,55-,56+,57+/m0/s1.

What are the key properties of methyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[(2S,3R,4S,5S,6S)-4,5-dihydroxy-6-[[(E)-(4-hydroxyphenyl)methylideneamino]carbamoyl]-3-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-[[(E)-(4-hydroxyphenyl)methylideneamino]carbamoyl]oxan-2-yl]oxyoxan-2-yl]oxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate?

methyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[(2S,3R,4S,5S,6S)-4,5-dihydroxy-6-[[(E)-(4-hydroxyphenyl)methylideneamino]carbamoyl]-3-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-[[(E)-(4-hydroxyphenyl)methylideneamino]carbamoyl]oxan-2-yl]oxyoxan-2-yl]oxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate has a molecular weight of 1073.25 g/mol, XLogP of 3.88, 11 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[(2S,3R,4S,5S,6S)-4,5-dihydroxy-6-[[(E)-(4-hydroxyphenyl)methylideneamino]carbamoyl]-3-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-[[(E)-(4-hydroxyphenyl)methylideneamino]carbamoyl]oxan-2-yl]oxyoxan-2-yl]oxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate is sourced from PubChem (CID 155563245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).