methyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[(2S)-2,4-diaminobutanoyl]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

C35H56N2O5 — CID 71619757

About methyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[(2S)-2,4-diaminobutanoyl]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,14bR)-10-[(2S)-2,4-diaminobutanoyl]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 71619757) has the molecular formula C35H56N2O5 and a molecular weight of 584.84 g/mol. Its IUPAC name is methyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[(2S)-2,4-diaminobutanoyl]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,14bR)-10-[(2S)-2,4-diaminobutanoyl]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: 71619757
• Molecular Formula: C35H56N2O5
• Molecular Weight: 584.84 g/mol
• Exact Mass: 584.42
• IUPAC Name: methyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[(2S)-2,4-diaminobutanoyl]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](OC(=O)[C@@H](N)CCN)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
• InChI: InChI=1S/C35H56N2O5/c1-30(2)25-9-13-35(7)27(33(25,5)12-10-26(30)42-28(39)23(37)11-18-36)24(38)19-21-22-20-32(4,29(40)41-8)15-14-31(22,3)16-17-34(21,35)6/h19,22-23,25-27H,9-18,20,36-37H2,1-8H3/t22-,23-,25-,26-,27+,31+,32-,33-,34+,35+/m0/s1
• InChIKey: TWMXGZWEISILIC-LXYXONKRSA-N
• XLogP: 5.73
• TPSA: 121.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.84
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[(2S)-2,4-diaminobutanoyl]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,14bR)-10-[(2S)-2,4-diaminobutanoyl]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 71619757) is methyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[(2S)-2,4-diaminobutanoyl]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,14bR)-10-[(2S)-2,4-diaminobutanoyl]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,14bR)-10-[(2S)-2,4-diaminobutanoyl]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](OC(=O)[C@@H](N)CCN)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,14bR)-10-[(2S)-2,4-diaminobutanoyl]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 TWMXGZWEISILIC-LXYXONKRSA-N. The full InChI is InChI=1S/C35H56N2O5/c1-30(2)25-9-13-35(7)27(33(25,5)12-10-26(30)42-28(39)23(37)11-18-36)24(38)19-21-22-20-32(4,29(40)41-8)15-14-31(22,3)16-17-34(21,35)6/h19,22-23,25-27H,9-18,20,36-37H2,1-8H3/t22-,23-,25-,26-,27+,31+,32-,33-,34+,35+/m0/s1.

What are the key properties of methyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[(2S)-2,4-diaminobutanoyl]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,14bR)-10-[(2S)-2,4-diaminobutanoyl]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 584.84 g/mol, XLogP of 5.73, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[(2S)-2,4-diaminobutanoyl]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 71619757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).