bis((1S,3S,4R)-4-[(4S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexane-1,3-diol);(4R,7aS)-4-(aminomethyl)-5-[(1R,2S,4S)-2,4-dihydroxy-1-methylcyclohexyl]-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one;acetic acid

C58H101N3O9 — CID 160553347

About bis((1S,3S,4R)-4-[(4S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexane-1,3-diol);(4R,7aS)-4-(aminomethyl)-5-[(1R,2S,4S)-2,4-dihydroxy-1-methylcyclohexyl]-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one;acetic acid

bis((1S,3S,4R)-4-[(4S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexane-1,3-diol);(4R,7aS)-4-(aminomethyl)-5-[(1R,2S,4S)-2,4-dihydroxy-1-methylcyclohexyl]-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one;acetic acid (PubChem CID 160553347) has the molecular formula C58H101N3O9 and a molecular weight of 984.46 g/mol. Its IUPAC name is bis((1S,3S,4R)-4-[(4S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexane-1,3-diol);(4R,7aS)-4-(aminomethyl)-5-[(1R,2S,4S)-2,4-dihydroxy-1-methylcyclohexyl]-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one;acetic acid.

Molecular Properties

• Compound Name: bis((1S,3S,4R)-4-[(4S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexane-1,3-diol);(4R,7aS)-4-(aminomethyl)-5-[(1R,2S,4S)-2,4-dihydroxy-1-methylcyclohexyl]-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one;acetic acid
• PubChem CID: 160553347
• Molecular Formula: C58H101N3O9
• Molecular Weight: 984.46 g/mol
• Exact Mass: 983.75
• IUPAC Name: bis((1S,3S,4R)-4-[(4S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexane-1,3-diol);(4R,7aS)-4-(aminomethyl)-5-[(1R,2S,4S)-2,4-dihydroxy-1-methylcyclohexyl]-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one;acetic acid
• SMILES: C=C1CCC2[C@H](CN)C([C@@]3(C)CC[C@H](O)C[C@@H]3O)CC[C@]12C.C=C1CCC2[C@H](CN)C([C@@]3(C)CC[C@H](O)C[C@@H]3O)CC[C@]12C.CC(=O)O.C[C@]12CCC([C@@]3(C)CC[C@H](O)C[C@@H]3O)[C@@H](CN)C1CCC2=O
• InChI: InChI=1S/2C19H33NO2.C18H31NO3.C2H4O2/c2*1-12-4-5-15-14(11-20)16(7-9-18(12,15)2)19(3)8-6-13(21)10-17(19)22;1-17-8-6-14(12(10-19)13(17)3-4-15(17)21)18(2)7-5-11(20)9-16(18)22;1-2(3)4/h2*13-17,21-22H,1,4-11,20H2,2-3H3;11-14,16,20,22H,3-10,19H2,1-2H3;1H3,(H,3,4)/t2*13-,14-,15?,16?,17-,18+,19+;11-,12-,13?,14?,16-,17-,18+;/m000./s1
• InChIKey: LXAIWIQIBJTVIW-OCMNVZTASA-N
• XLogP: 7.67
• TPSA: 253.81 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	984.46
LogP ≤ 5	7.67
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis((1S,3S,4R)-4-[(4S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexane-1,3-diol);(4R,7aS)-4-(aminomethyl)-5-[(1R,2S,4S)-2,4-dihydroxy-1-methylcyclohexyl]-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one;acetic acid?

The IUPAC name of bis((1S,3S,4R)-4-[(4S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexane-1,3-diol);(4R,7aS)-4-(aminomethyl)-5-[(1R,2S,4S)-2,4-dihydroxy-1-methylcyclohexyl]-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one;acetic acid (CID 160553347) is bis((1S,3S,4R)-4-[(4S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexane-1,3-diol);(4R,7aS)-4-(aminomethyl)-5-[(1R,2S,4S)-2,4-dihydroxy-1-methylcyclohexyl]-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one;acetic acid.

What is the SMILES notation for bis((1S,3S,4R)-4-[(4S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexane-1,3-diol);(4R,7aS)-4-(aminomethyl)-5-[(1R,2S,4S)-2,4-dihydroxy-1-methylcyclohexyl]-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one;acetic acid?

The canonical SMILES for bis((1S,3S,4R)-4-[(4S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexane-1,3-diol);(4R,7aS)-4-(aminomethyl)-5-[(1R,2S,4S)-2,4-dihydroxy-1-methylcyclohexyl]-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one;acetic acid is C=C1CCC2[C@H](CN)C([C@@]3(C)CC[C@H](O)C[C@@H]3O)CC[C@]12C.C=C1CCC2[C@H](CN)C([C@@]3(C)CC[C@H](O)C[C@@H]3O)CC[C@]12C.CC(=O)O.C[C@]12CCC([C@@]3(C)CC[C@H](O)C[C@@H]3O)[C@@H](CN)C1CCC2=O.

What is the InChIKey of bis((1S,3S,4R)-4-[(4S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexane-1,3-diol);(4R,7aS)-4-(aminomethyl)-5-[(1R,2S,4S)-2,4-dihydroxy-1-methylcyclohexyl]-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one;acetic acid?

The InChIKey is LXAIWIQIBJTVIW-OCMNVZTASA-N. The full InChI is InChI=1S/2C19H33NO2.C18H31NO3.C2H4O2/c2*1-12-4-5-15-14(11-20)16(7-9-18(12,15)2)19(3)8-6-13(21)10-17(19)22;1-17-8-6-14(12(10-19)13(17)3-4-15(17)21)18(2)7-5-11(20)9-16(18)22;1-2(3)4/h2*13-17,21-22H,1,4-11,20H2,2-3H3;11-14,16,20,22H,3-10,19H2,1-2H3;1H3,(H,3,4)/t2*13-,14-,15?,16?,17-,18+,19+;11-,12-,13?,14?,16-,17-,18+;/m000./s1.

What are the key properties of bis((1S,3S,4R)-4-[(4S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexane-1,3-diol);(4R,7aS)-4-(aminomethyl)-5-[(1R,2S,4S)-2,4-dihydroxy-1-methylcyclohexyl]-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one;acetic acid?

bis((1S,3S,4R)-4-[(4S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexane-1,3-diol);(4R,7aS)-4-(aminomethyl)-5-[(1R,2S,4S)-2,4-dihydroxy-1-methylcyclohexyl]-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one;acetic acid has a molecular weight of 984.46 g/mol, XLogP of 7.67, 6 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for bis((1S,3S,4R)-4-[(4S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexane-1,3-diol);(4R,7aS)-4-(aminomethyl)-5-[(1R,2S,4S)-2,4-dihydroxy-1-methylcyclohexyl]-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one;acetic acid is sourced from PubChem (CID 160553347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).