methyl 6-[[(3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-3-acetyloxy-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicen-4-yl]amino]-6-oxohexanoate

C38H59NO6 — CID 118712962

About methyl 6-[[(3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-3-acetyloxy-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicen-4-yl]amino]-6-oxohexanoate

methyl 6-[[(3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-3-acetyloxy-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicen-4-yl]amino]-6-oxohexanoate (PubChem CID 118712962) has the molecular formula C38H59NO6 and a molecular weight of 625.89 g/mol. Its IUPAC name is methyl 6-[[(3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-3-acetyloxy-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicen-4-yl]amino]-6-oxohexanoate.

Molecular Properties

• Compound Name: methyl 6-[[(3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-3-acetyloxy-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicen-4-yl]amino]-6-oxohexanoate
• PubChem CID: 118712962
• Molecular Formula: C38H59NO6
• Molecular Weight: 625.89 g/mol
• Exact Mass: 625.43
• IUPAC Name: methyl 6-[[(3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-3-acetyloxy-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicen-4-yl]amino]-6-oxohexanoate
• SMILES: COC(=O)CCCCC(=O)N[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(C)=O
• InChI: InChI=1S/C38H59NO6/c1-23-14-17-34(4)20-21-36(6)26(32(34)24(23)2)22-27(41)33-35(5)18-16-29(45-25(3)40)38(8,28(35)15-19-37(33,36)7)39-30(42)12-10-11-13-31(43)44-9/h22-24,28-29,32-33H,10-21H2,1-9H3,(H,39,42)/t23-,24+,28-,29-,32+,33-,34-,35+,36-,37-,38-/m1/s1
• InChIKey: JKUJBTQULFAOML-RFKRFUDTSA-N
• XLogP: 7.36
• TPSA: 98.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.89
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of methyl 6-[[(3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-3-acetyloxy-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicen-4-yl]amino]-6-oxohexanoate (CID 118712962) is methyl 6-[[(3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-3-acetyloxy-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicen-4-yl]amino]-6-oxohexanoate.

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

The canonical SMILES for methyl 6-[[(3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-3-acetyloxy-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicen-4-yl]amino]-6-oxohexanoate is COC(=O)CCCCC(=O)N[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(C)=O.

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

The InChIKey is JKUJBTQULFAOML-RFKRFUDTSA-N. The full InChI is InChI=1S/C38H59NO6/c1-23-14-17-34(4)20-21-36(6)26(32(34)24(23)2)22-27(41)33-35(5)18-16-29(45-25(3)40)38(8,28(35)15-19-37(33,36)7)39-30(42)12-10-11-13-31(43)44-9/h22-24,28-29,32-33H,10-21H2,1-9H3,(H,39,42)/t23-,24+,28-,29-,32+,33-,34-,35+,36-,37-,38-/m1/s1.

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

methyl 6-[[(3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-3-acetyloxy-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicen-4-yl]amino]-6-oxohexanoate has a molecular weight of 625.89 g/mol, XLogP of 7.36, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[[(3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-3-acetyloxy-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicen-4-yl]amino]-6-oxohexanoate is sourced from PubChem (CID 118712962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).