17-methylidene-7,18-bis[(2S)-nonan-2-yl]-8,19-bis(sulfanylidene)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-6-one

C43H48N2OS2 — CID 58321642

About 17-methylidene-7,18-bis[(2S)-nonan-2-yl]-8,19-bis(sulfanylidene)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-6-one

17-methylidene-7,18-bis[(2S)-nonan-2-yl]-8,19-bis(sulfanylidene)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-6-one (PubChem CID 58321642) has the molecular formula C43H48N2OS2 and a molecular weight of 673.00 g/mol. Its IUPAC name is 17-methylidene-7,18-bis[(2S)-nonan-2-yl]-8,19-bis(sulfanylidene)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-6-one.

Molecular Properties

• Compound Name: 17-methylidene-7,18-bis[(2S)-nonan-2-yl]-8,19-bis(sulfanylidene)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-6-one
• PubChem CID: 58321642
• Molecular Formula: C43H48N2OS2
• Molecular Weight: 673.00 g/mol
• Exact Mass: 672.32
• IUPAC Name: 17-methylidene-7,18-bis[(2S)-nonan-2-yl]-8,19-bis(sulfanylidene)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-6-one
• SMILES: C=c1c2ccc3c4ccc5c6c(ccc(c7ccc(c(=S)n1[C@@H](C)CCCCCCC)c2c37)c64)C(=O)N([C@@H](C)CCCCCCC)C5=S
• InChI: InChI=1S/C43H48N2OS2/c1-6-8-10-12-14-16-26(3)44-28(5)29-18-19-30-33-22-25-36-40-34(41(46)45(43(36)48)27(4)17-15-13-11-9-7-2)23-20-31(39(33)40)32-21-24-35(42(44)47)37(29)38(30)32/h18-27H,5-17H2,1-4H3/t26-,27-/m0/s1
• InChIKey: UCCBWFXGLBAZMM-SVBPBHIXSA-N
• XLogP: 12.35
• TPSA: 25.24 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.00
LogP ≤ 5	12.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 17-methylidene-7,18-bis[(2S)-nonan-2-yl]-8,19-bis(sulfanylidene)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-6-one?

The IUPAC name of 17-methylidene-7,18-bis[(2S)-nonan-2-yl]-8,19-bis(sulfanylidene)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-6-one (CID 58321642) is 17-methylidene-7,18-bis[(2S)-nonan-2-yl]-8,19-bis(sulfanylidene)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-6-one.

What is the SMILES notation for 17-methylidene-7,18-bis[(2S)-nonan-2-yl]-8,19-bis(sulfanylidene)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-6-one?

The canonical SMILES for 17-methylidene-7,18-bis[(2S)-nonan-2-yl]-8,19-bis(sulfanylidene)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-6-one is C=c1c2ccc3c4ccc5c6c(ccc(c7ccc(c(=S)n1[C@@H](C)CCCCCCC)c2c37)c64)C(=O)N([C@@H](C)CCCCCCC)C5=S.

What is the InChIKey of 17-methylidene-7,18-bis[(2S)-nonan-2-yl]-8,19-bis(sulfanylidene)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-6-one?

The InChIKey is UCCBWFXGLBAZMM-SVBPBHIXSA-N. The full InChI is InChI=1S/C43H48N2OS2/c1-6-8-10-12-14-16-26(3)44-28(5)29-18-19-30-33-22-25-36-40-34(41(46)45(43(36)48)27(4)17-15-13-11-9-7-2)23-20-31(39(33)40)32-21-24-35(42(44)47)37(29)38(30)32/h18-27H,5-17H2,1-4H3/t26-,27-/m0/s1.

What are the key properties of 17-methylidene-7,18-bis[(2S)-nonan-2-yl]-8,19-bis(sulfanylidene)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-6-one?

17-methylidene-7,18-bis[(2S)-nonan-2-yl]-8,19-bis(sulfanylidene)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-6-one has a molecular weight of 673.00 g/mol, XLogP of 12.35, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 17-methylidene-7,18-bis[(2S)-nonan-2-yl]-8,19-bis(sulfanylidene)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-6-one is sourced from PubChem (CID 58321642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).