(17R)-28-cyclohexyl-10,16-dimethyl-9,9-dioxo-13-(2-phenylmethoxyethyl)-19-oxa-9λ6-thia-1,8,10,13,16-pentazapentacyclo[15.9.1.12,6.13,26.020,25]nonacosa-2,4,6(29),20,22,24,26(28)-heptaen-7-one

C39H49N5O5S — CID 67343938

About (17R)-28-cyclohexyl-10,16-dimethyl-9,9-dioxo-13-(2-phenylmethoxyethyl)-19-oxa-9λ6-thia-1,8,10,13,16-pentazapentacyclo[15.9.1.12,6.13,26.020,25]nonacosa-2,4,6(29),20,22,24,26(28)-heptaen-7-one

(17R)-28-cyclohexyl-10,16-dimethyl-9,9-dioxo-13-(2-phenylmethoxyethyl)-19-oxa-9λ6-thia-1,8,10,13,16-pentazapentacyclo[15.9.1.12,6.13,26.020,25]nonacosa-2,4,6(29),20,22,24,26(28)-heptaen-7-one (PubChem CID 67343938) has the molecular formula C39H49N5O5S and a molecular weight of 699.92 g/mol. Its IUPAC name is (17R)-28-cyclohexyl-10,16-dimethyl-9,9-dioxo-13-(2-phenylmethoxyethyl)-19-oxa-9λ6-thia-1,8,10,13,16-pentazapentacyclo[15.9.1.12,6.13,26.020,25]nonacosa-2,4,6(29),20,22,24,26(28)-heptaen-7-one.

Molecular Properties

• Compound Name: (17R)-28-cyclohexyl-10,16-dimethyl-9,9-dioxo-13-(2-phenylmethoxyethyl)-19-oxa-9λ6-thia-1,8,10,13,16-pentazapentacyclo[15.9.1.12,6.13,26.020,25]nonacosa-2,4,6(29),20,22,24,26(28)-heptaen-7-one
• PubChem CID: 67343938
• Molecular Formula: C39H49N5O5S
• Molecular Weight: 699.92 g/mol
• Exact Mass: 699.35
• IUPAC Name: (17R)-28-cyclohexyl-10,16-dimethyl-9,9-dioxo-13-(2-phenylmethoxyethyl)-19-oxa-9λ6-thia-1,8,10,13,16-pentazapentacyclo[15.9.1.12,6.13,26.020,25]nonacosa-2,4,6(29),20,22,24,26(28)-heptaen-7-one
• SMILES: CN1CCN(CCOCc2ccccc2)CCN(C)S(=O)(=O)NC(=O)c2ccc3c(C4CCCCC4)c4n(c3c2)C[C@@H]1COc1ccccc1-4
• InChI: InChI=1S/C39H49N5O5S/c1-41-19-21-43(23-24-48-27-29-11-5-3-6-12-29)22-20-42(2)50(46,47)40-39(45)31-17-18-33-35(25-31)44-26-32(41)28-49-36-16-10-9-15-34(36)38(44)37(33)30-13-7-4-8-14-30/h3,5-6,9-12,15-18,25,30,32H,4,7-8,13-14,19-24,26-28H2,1-2H3,(H,40,45)/t32-/m1/s1
• InChIKey: BCZCQFYNPFETKP-JGCGQSQUSA-N
• XLogP: 5.49
• TPSA: 96.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.92
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (17R)-28-cyclohexyl-10,16-dimethyl-9,9-dioxo-13-(2-phenylmethoxyethyl)-19-oxa-9λ6-thia-1,8,10,13,16-pentazapentacyclo[15.9.1.12,6.13,26.020,25]nonacosa-2,4,6(29),20,22,24,26(28)-heptaen-7-one?

The IUPAC name of (17R)-28-cyclohexyl-10,16-dimethyl-9,9-dioxo-13-(2-phenylmethoxyethyl)-19-oxa-9λ6-thia-1,8,10,13,16-pentazapentacyclo[15.9.1.12,6.13,26.020,25]nonacosa-2,4,6(29),20,22,24,26(28)-heptaen-7-one (CID 67343938) is (17R)-28-cyclohexyl-10,16-dimethyl-9,9-dioxo-13-(2-phenylmethoxyethyl)-19-oxa-9λ6-thia-1,8,10,13,16-pentazapentacyclo[15.9.1.12,6.13,26.020,25]nonacosa-2,4,6(29),20,22,24,26(28)-heptaen-7-one.

What is the SMILES notation for (17R)-28-cyclohexyl-10,16-dimethyl-9,9-dioxo-13-(2-phenylmethoxyethyl)-19-oxa-9λ6-thia-1,8,10,13,16-pentazapentacyclo[15.9.1.12,6.13,26.020,25]nonacosa-2,4,6(29),20,22,24,26(28)-heptaen-7-one?

The canonical SMILES for (17R)-28-cyclohexyl-10,16-dimethyl-9,9-dioxo-13-(2-phenylmethoxyethyl)-19-oxa-9λ6-thia-1,8,10,13,16-pentazapentacyclo[15.9.1.12,6.13,26.020,25]nonacosa-2,4,6(29),20,22,24,26(28)-heptaen-7-one is CN1CCN(CCOCc2ccccc2)CCN(C)S(=O)(=O)NC(=O)c2ccc3c(C4CCCCC4)c4n(c3c2)C[C@@H]1COc1ccccc1-4.

What is the InChIKey of (17R)-28-cyclohexyl-10,16-dimethyl-9,9-dioxo-13-(2-phenylmethoxyethyl)-19-oxa-9λ6-thia-1,8,10,13,16-pentazapentacyclo[15.9.1.12,6.13,26.020,25]nonacosa-2,4,6(29),20,22,24,26(28)-heptaen-7-one?

The InChIKey is BCZCQFYNPFETKP-JGCGQSQUSA-N. The full InChI is InChI=1S/C39H49N5O5S/c1-41-19-21-43(23-24-48-27-29-11-5-3-6-12-29)22-20-42(2)50(46,47)40-39(45)31-17-18-33-35(25-31)44-26-32(41)28-49-36-16-10-9-15-34(36)38(44)37(33)30-13-7-4-8-14-30/h3,5-6,9-12,15-18,25,30,32H,4,7-8,13-14,19-24,26-28H2,1-2H3,(H,40,45)/t32-/m1/s1.

What are the key properties of (17R)-28-cyclohexyl-10,16-dimethyl-9,9-dioxo-13-(2-phenylmethoxyethyl)-19-oxa-9λ6-thia-1,8,10,13,16-pentazapentacyclo[15.9.1.12,6.13,26.020,25]nonacosa-2,4,6(29),20,22,24,26(28)-heptaen-7-one?

(17R)-28-cyclohexyl-10,16-dimethyl-9,9-dioxo-13-(2-phenylmethoxyethyl)-19-oxa-9λ6-thia-1,8,10,13,16-pentazapentacyclo[15.9.1.12,6.13,26.020,25]nonacosa-2,4,6(29),20,22,24,26(28)-heptaen-7-one has a molecular weight of 699.92 g/mol, XLogP of 5.49, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (17R)-28-cyclohexyl-10,16-dimethyl-9,9-dioxo-13-(2-phenylmethoxyethyl)-19-oxa-9λ6-thia-1,8,10,13,16-pentazapentacyclo[15.9.1.12,6.13,26.020,25]nonacosa-2,4,6(29),20,22,24,26(28)-heptaen-7-one is sourced from PubChem (CID 67343938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).