methyl (3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-3-[2-(6-methoxynaphthalen-2-yl)propanoyloxy]-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylate

C45H60O6 — CID 118737119

About methyl (3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-3-[2-(6-methoxynaphthalen-2-yl)propanoyloxy]-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylate

methyl (3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-3-[2-(6-methoxynaphthalen-2-yl)propanoyloxy]-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylate (PubChem CID 118737119) has the molecular formula C45H60O6 and a molecular weight of 696.97 g/mol. Its IUPAC name is methyl (3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-3-[2-(6-methoxynaphthalen-2-yl)propanoyloxy]-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylate.

Molecular Properties

• Compound Name: methyl (3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-3-[2-(6-methoxynaphthalen-2-yl)propanoyloxy]-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylate
• PubChem CID: 118737119
• Molecular Formula: C45H60O6
• Molecular Weight: 696.97 g/mol
• Exact Mass: 696.44
• IUPAC Name: methyl (3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-3-[2-(6-methoxynaphthalen-2-yl)propanoyloxy]-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylate
• SMILES: COC(=O)[C@]1(C)[C@@H]2CC[C@]3(C)[C@H](C(=O)C=C4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@H]1OC(=O)C(C)c1ccc2cc(OC)ccc2c1
• InChI: InChI=1S/C45H60O6/c1-26-15-18-41(4)21-22-43(6)33(37(41)27(26)2)25-34(46)38-42(5)19-17-36(45(8,40(48)50-10)35(42)16-20-44(38,43)7)51-39(47)28(3)29-11-12-31-24-32(49-9)14-13-30(31)23-29/h11-14,23-28,35-38H,15-22H2,1-10H3/t26-,27+,28?,35-,36-,37+,38-,41-,42+,43-,44-,45-/m1/s1
• InChIKey: LVWRTEDDYRXKLP-QYWKYTRXSA-N
• XLogP: 9.87
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.97
LogP ≤ 5	9.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-3-[2-(6-methoxynaphthalen-2-yl)propanoyloxy]-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylate?

The IUPAC name of methyl (3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-3-[2-(6-methoxynaphthalen-2-yl)propanoyloxy]-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylate (CID 118737119) is methyl (3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-3-[2-(6-methoxynaphthalen-2-yl)propanoyloxy]-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylate.

What is the SMILES notation for methyl (3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-3-[2-(6-methoxynaphthalen-2-yl)propanoyloxy]-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylate?

The canonical SMILES for methyl (3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-3-[2-(6-methoxynaphthalen-2-yl)propanoyloxy]-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylate is COC(=O)[C@]1(C)[C@@H]2CC[C@]3(C)[C@H](C(=O)C=C4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@H]1OC(=O)C(C)c1ccc2cc(OC)ccc2c1.

What is the InChIKey of methyl (3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-3-[2-(6-methoxynaphthalen-2-yl)propanoyloxy]-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylate?

The InChIKey is LVWRTEDDYRXKLP-QYWKYTRXSA-N. The full InChI is InChI=1S/C45H60O6/c1-26-15-18-41(4)21-22-43(6)33(37(41)27(26)2)25-34(46)38-42(5)19-17-36(45(8,40(48)50-10)35(42)16-20-44(38,43)7)51-39(47)28(3)29-11-12-31-24-32(49-9)14-13-30(31)23-29/h11-14,23-28,35-38H,15-22H2,1-10H3/t26-,27+,28?,35-,36-,37+,38-,41-,42+,43-,44-,45-/m1/s1.

What are the key properties of methyl (3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-3-[2-(6-methoxynaphthalen-2-yl)propanoyloxy]-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylate?

methyl (3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-3-[2-(6-methoxynaphthalen-2-yl)propanoyloxy]-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylate has a molecular weight of 696.97 g/mol, XLogP of 9.87, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-3-[2-(6-methoxynaphthalen-2-yl)propanoyloxy]-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylate is sourced from PubChem (CID 118737119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).