methyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bS)-10-[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-hydroxyoxan-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

C43H64O12 — CID 10373038

About methyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bS)-10-[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-hydroxyoxan-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,14bS)-10-[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-hydroxyoxan-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 10373038) has the molecular formula C43H64O12 and a molecular weight of 772.97 g/mol. Its IUPAC name is methyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bS)-10-[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-hydroxyoxan-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,14bS)-10-[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-hydroxyoxan-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: 10373038
• Molecular Formula: C43H64O12
• Molecular Weight: 772.97 g/mol
• Exact Mass: 772.44
• IUPAC Name: methyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bS)-10-[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-hydroxyoxan-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](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]2C1
• InChI: InChI=1S/C43H64O12/c1-23(44)51-22-29-33(52-24(2)45)34(53-25(3)46)32(48)36(54-29)55-31-13-14-41(8)30(38(31,4)5)12-15-43(10)35(41)28(47)20-26-27-21-40(7,37(49)50-11)17-16-39(27,6)18-19-42(26,43)9/h20,27,29-36,48H,12-19,21-22H2,1-11H3/t27-,29-,30+,31+,32-,33+,34-,35-,36-,39-,40+,41+,42-,43-/m1/s1
• InChIKey: LMMITBDVPPCFEA-QFUIVBOOSA-N
• XLogP: 6.04
• TPSA: 160.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	772.97
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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 (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bS)-10-[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-hydroxyoxan-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,14bS)-10-[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-hydroxyoxan-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 10373038) is methyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bS)-10-[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-hydroxyoxan-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,14bS)-10-[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-hydroxyoxan-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,14bS)-10-[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-hydroxyoxan-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](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=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,14bS)-10-[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-hydroxyoxan-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 LMMITBDVPPCFEA-QFUIVBOOSA-N. The full InChI is InChI=1S/C43H64O12/c1-23(44)51-22-29-33(52-24(2)45)34(53-25(3)46)32(48)36(54-29)55-31-13-14-41(8)30(38(31,4)5)12-15-43(10)35(41)28(47)20-26-27-21-40(7,37(49)50-11)17-16-39(27,6)18-19-42(26,43)9/h20,27,29-36,48H,12-19,21-22H2,1-11H3/t27-,29-,30+,31+,32-,33+,34-,35-,36-,39-,40+,41+,42-,43-/m1/s1.

What are the key properties of methyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bS)-10-[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-hydroxyoxan-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,14bS)-10-[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-hydroxyoxan-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 772.97 g/mol, XLogP of 6.04, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bS)-10-[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-hydroxyoxan-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 10373038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).