methyl (2S)-2-[[(2S,4aS,6aS,6bR,8aR,10S,12aS,14bR)-10-acetyloxy-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-carbonyl]amino]-4-methylpentanoate

C39H61NO6 — CID 52953128

About methyl (2S)-2-[[(2S,4aS,6aS,6bR,8aR,10S,12aS,14bR)-10-acetyloxy-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-carbonyl]amino]-4-methylpentanoate

methyl (2S)-2-[[(2S,4aS,6aS,6bR,8aR,10S,12aS,14bR)-10-acetyloxy-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-carbonyl]amino]-4-methylpentanoate (PubChem CID 52953128) has the molecular formula C39H61NO6 and a molecular weight of 639.92 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S,4aS,6aS,6bR,8aR,10S,12aS,14bR)-10-acetyloxy-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-carbonyl]amino]-4-methylpentanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[(2S,4aS,6aS,6bR,8aR,10S,12aS,14bR)-10-acetyloxy-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-carbonyl]amino]-4-methylpentanoate
• PubChem CID: 52953128
• Molecular Formula: C39H61NO6
• Molecular Weight: 639.92 g/mol
• Exact Mass: 639.45
• IUPAC Name: methyl (2S)-2-[[(2S,4aS,6aS,6bR,8aR,10S,12aS,14bR)-10-acetyloxy-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-carbonyl]amino]-4-methylpentanoate
• SMILES: COC(=O)[C@H](CC(C)C)NC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)C4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
• InChI: InChI=1S/C39H61NO6/c1-23(2)20-27(32(43)45-11)40-33(44)36(7)17-16-35(6)18-19-38(9)25(26(35)22-36)21-28(42)31-37(8)14-13-30(46-24(3)41)34(4,5)29(37)12-15-39(31,38)10/h21,23,26-27,29-31H,12-20,22H2,1-11H3,(H,40,44)/t26-,27-,29-,30-,31?,35+,36-,37-,38+,39+/m0/s1
• InChIKey: BOLBCPQVUPFDJR-DBGNZPIQSA-N
• XLogP: 7.60
• TPSA: 98.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.92
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S,4aS,6aS,6bR,8aR,10S,12aS,14bR)-10-acetyloxy-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-carbonyl]amino]-4-methylpentanoate?

The IUPAC name of methyl (2S)-2-[[(2S,4aS,6aS,6bR,8aR,10S,12aS,14bR)-10-acetyloxy-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-carbonyl]amino]-4-methylpentanoate (CID 52953128) is methyl (2S)-2-[[(2S,4aS,6aS,6bR,8aR,10S,12aS,14bR)-10-acetyloxy-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-carbonyl]amino]-4-methylpentanoate.

What is the SMILES notation for methyl (2S)-2-[[(2S,4aS,6aS,6bR,8aR,10S,12aS,14bR)-10-acetyloxy-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-carbonyl]amino]-4-methylpentanoate?

The canonical SMILES for methyl (2S)-2-[[(2S,4aS,6aS,6bR,8aR,10S,12aS,14bR)-10-acetyloxy-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-carbonyl]amino]-4-methylpentanoate is COC(=O)[C@H](CC(C)C)NC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)C4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1.

What is the InChIKey of methyl (2S)-2-[[(2S,4aS,6aS,6bR,8aR,10S,12aS,14bR)-10-acetyloxy-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-carbonyl]amino]-4-methylpentanoate?

The InChIKey is BOLBCPQVUPFDJR-DBGNZPIQSA-N. The full InChI is InChI=1S/C39H61NO6/c1-23(2)20-27(32(43)45-11)40-33(44)36(7)17-16-35(6)18-19-38(9)25(26(35)22-36)21-28(42)31-37(8)14-13-30(46-24(3)41)34(4,5)29(37)12-15-39(31,38)10/h21,23,26-27,29-31H,12-20,22H2,1-11H3,(H,40,44)/t26-,27-,29-,30-,31?,35+,36-,37-,38+,39+/m0/s1.

What are the key properties of methyl (2S)-2-[[(2S,4aS,6aS,6bR,8aR,10S,12aS,14bR)-10-acetyloxy-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-carbonyl]amino]-4-methylpentanoate?

methyl (2S)-2-[[(2S,4aS,6aS,6bR,8aR,10S,12aS,14bR)-10-acetyloxy-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-carbonyl]amino]-4-methylpentanoate has a molecular weight of 639.92 g/mol, XLogP of 7.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[(2S,4aS,6aS,6bR,8aR,10S,12aS,14bR)-10-acetyloxy-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-carbonyl]amino]-4-methylpentanoate is sourced from PubChem (CID 52953128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).