[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]oxymethyl (3R,4R,4aR,6aS,6bS,8aR,11R,12S,12aR,14bS)-3-acetyloxy-4,6a,6b,8a,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a-dodecahydro-1H-picene-4-carboxylate

C47H62O7 — CID 23649313

About [(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]oxymethyl (3R,4R,4aR,6aS,6bS,8aR,11R,12S,12aR,14bS)-3-acetyloxy-4,6a,6b,8a,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a-dodecahydro-1H-picene-4-carboxylate

[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]oxymethyl (3R,4R,4aR,6aS,6bS,8aR,11R,12S,12aR,14bS)-3-acetyloxy-4,6a,6b,8a,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a-dodecahydro-1H-picene-4-carboxylate (PubChem CID 23649313) has the molecular formula C47H62O7 and a molecular weight of 739.01 g/mol. Its IUPAC name is [(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]oxymethyl (3R,4R,4aR,6aS,6bS,8aR,11R,12S,12aR,14bS)-3-acetyloxy-4,6a,6b,8a,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a-dodecahydro-1H-picene-4-carboxylate.

Molecular Properties

• Compound Name: [(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]oxymethyl (3R,4R,4aR,6aS,6bS,8aR,11R,12S,12aR,14bS)-3-acetyloxy-4,6a,6b,8a,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a-dodecahydro-1H-picene-4-carboxylate
• PubChem CID: 23649313
• Molecular Formula: C47H62O7
• Molecular Weight: 739.01 g/mol
• Exact Mass: 738.45
• IUPAC Name: [(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]oxymethyl (3R,4R,4aR,6aS,6bS,8aR,11R,12S,12aR,14bS)-3-acetyloxy-4,6a,6b,8a,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a-dodecahydro-1H-picene-4-carboxylate
• SMILES: COc1ccc2cc([C@H](C)C(=O)OCOC(=O)[C@@]3(C)[C@H](OC(C)=O)CC[C@]4(C)C5=CC=C6[C@@H]7[C@@H](C)[C@H](C)CC[C@]7(C)CC[C@]6(C)[C@]5(C)CC[C@@H]34)ccc2c1
• InChI: InChI=1S/C47H62O7/c1-28-17-20-43(5)23-24-45(7)36(40(43)29(28)2)15-16-37-44(6)21-19-39(54-31(4)48)47(9,38(44)18-22-46(37,45)8)42(50)53-27-52-41(49)30(3)32-11-12-34-26-35(51-10)14-13-33(34)25-32/h11-16,25-26,28-30,38-40H,17-24,27H2,1-10H3/t28-,29+,30+,38-,39-,40+,43-,44-,45+,46-,47-/m1/s1
• InChIKey: NXSAYRHFFJKSHP-JJUDAYGPSA-N
• XLogP: 10.51
• TPSA: 88.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.01
LogP ≤ 5	10.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]oxymethyl (3R,4R,4aR,6aS,6bS,8aR,11R,12S,12aR,14bS)-3-acetyloxy-4,6a,6b,8a,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a-dodecahydro-1H-picene-4-carboxylate?

The IUPAC name of [(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]oxymethyl (3R,4R,4aR,6aS,6bS,8aR,11R,12S,12aR,14bS)-3-acetyloxy-4,6a,6b,8a,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a-dodecahydro-1H-picene-4-carboxylate (CID 23649313) is [(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]oxymethyl (3R,4R,4aR,6aS,6bS,8aR,11R,12S,12aR,14bS)-3-acetyloxy-4,6a,6b,8a,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a-dodecahydro-1H-picene-4-carboxylate.

What is the SMILES notation for [(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]oxymethyl (3R,4R,4aR,6aS,6bS,8aR,11R,12S,12aR,14bS)-3-acetyloxy-4,6a,6b,8a,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a-dodecahydro-1H-picene-4-carboxylate?

The canonical SMILES for [(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]oxymethyl (3R,4R,4aR,6aS,6bS,8aR,11R,12S,12aR,14bS)-3-acetyloxy-4,6a,6b,8a,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a-dodecahydro-1H-picene-4-carboxylate is COc1ccc2cc([C@H](C)C(=O)OCOC(=O)[C@@]3(C)[C@H](OC(C)=O)CC[C@]4(C)C5=CC=C6[C@@H]7[C@@H](C)[C@H](C)CC[C@]7(C)CC[C@]6(C)[C@]5(C)CC[C@@H]34)ccc2c1.

What is the InChIKey of [(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]oxymethyl (3R,4R,4aR,6aS,6bS,8aR,11R,12S,12aR,14bS)-3-acetyloxy-4,6a,6b,8a,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a-dodecahydro-1H-picene-4-carboxylate?

The InChIKey is NXSAYRHFFJKSHP-JJUDAYGPSA-N. The full InChI is InChI=1S/C47H62O7/c1-28-17-20-43(5)23-24-45(7)36(40(43)29(28)2)15-16-37-44(6)21-19-39(54-31(4)48)47(9,38(44)18-22-46(37,45)8)42(50)53-27-52-41(49)30(3)32-11-12-34-26-35(51-10)14-13-33(34)25-32/h11-16,25-26,28-30,38-40H,17-24,27H2,1-10H3/t28-,29+,30+,38-,39-,40+,43-,44-,45+,46-,47-/m1/s1.

What are the key properties of [(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]oxymethyl (3R,4R,4aR,6aS,6bS,8aR,11R,12S,12aR,14bS)-3-acetyloxy-4,6a,6b,8a,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a-dodecahydro-1H-picene-4-carboxylate?

[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]oxymethyl (3R,4R,4aR,6aS,6bS,8aR,11R,12S,12aR,14bS)-3-acetyloxy-4,6a,6b,8a,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a-dodecahydro-1H-picene-4-carboxylate has a molecular weight of 739.01 g/mol, XLogP of 10.51, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]oxymethyl (3R,4R,4aR,6aS,6bS,8aR,11R,12S,12aR,14bS)-3-acetyloxy-4,6a,6b,8a,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a-dodecahydro-1H-picene-4-carboxylate is sourced from PubChem (CID 23649313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).