(6S)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-10-hydroxy-2,10-dimethyl-2-nitrosoundecan-3-one

C32H51NO5 — CID 142965990

About (6S)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-10-hydroxy-2,10-dimethyl-2-nitrosoundecan-3-one

(6S)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-10-hydroxy-2,10-dimethyl-2-nitrosoundecan-3-one (PubChem CID 142965990) has the molecular formula C32H51NO5 and a molecular weight of 529.76 g/mol. Its IUPAC name is (6S)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-10-hydroxy-2,10-dimethyl-2-nitrosoundecan-3-one.

Molecular Properties

• Compound Name: (6S)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-10-hydroxy-2,10-dimethyl-2-nitrosoundecan-3-one
• PubChem CID: 142965990
• Molecular Formula: C32H51NO5
• Molecular Weight: 529.76 g/mol
• Exact Mass: 529.38
• IUPAC Name: (6S)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-10-hydroxy-2,10-dimethyl-2-nitrosoundecan-3-one
• SMILES: C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@@H](CCCC(C)(C)O)CCC(=O)C(C)(C)N=O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
• InChI: InChI=1S/C32H51NO5/c1-21-24(19-25(34)20-28(21)35)12-11-22-10-8-18-32(6)26(22)14-15-27(32)23(9-7-17-30(2,3)37)13-16-29(36)31(4,5)33-38/h11-12,23,25-28,34-35,37H,1,7-10,13-20H2,2-6H3/b22-11+,24-12-/t23-,25+,26-,27+,28-,32-/m0/s1
• InChIKey: BSSGKNRCGHJSAY-ACDZSIIFSA-N
• XLogP: 6.58
• TPSA: 107.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.76
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (6S)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-10-hydroxy-2,10-dimethyl-2-nitrosoundecan-3-one?

The IUPAC name of (6S)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-10-hydroxy-2,10-dimethyl-2-nitrosoundecan-3-one (CID 142965990) is (6S)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-10-hydroxy-2,10-dimethyl-2-nitrosoundecan-3-one.

What is the SMILES notation for (6S)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-10-hydroxy-2,10-dimethyl-2-nitrosoundecan-3-one?

The canonical SMILES for (6S)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-10-hydroxy-2,10-dimethyl-2-nitrosoundecan-3-one is C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@@H](CCCC(C)(C)O)CCC(=O)C(C)(C)N=O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O.

What is the InChIKey of (6S)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-10-hydroxy-2,10-dimethyl-2-nitrosoundecan-3-one?

The InChIKey is BSSGKNRCGHJSAY-ACDZSIIFSA-N. The full InChI is InChI=1S/C32H51NO5/c1-21-24(19-25(34)20-28(21)35)12-11-22-10-8-18-32(6)26(22)14-15-27(32)23(9-7-17-30(2,3)37)13-16-29(36)31(4,5)33-38/h11-12,23,25-28,34-35,37H,1,7-10,13-20H2,2-6H3/b22-11+,24-12-/t23-,25+,26-,27+,28-,32-/m0/s1.

What are the key properties of (6S)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-10-hydroxy-2,10-dimethyl-2-nitrosoundecan-3-one?

(6S)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-10-hydroxy-2,10-dimethyl-2-nitrosoundecan-3-one has a molecular weight of 529.76 g/mol, XLogP of 6.58, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-10-hydroxy-2,10-dimethyl-2-nitrosoundecan-3-one is sourced from PubChem (CID 142965990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).