(1S,25R)-28-cyclohexyl-22-methoxy-3,8-dimethyl-9,9-dioxo-9λ6-thia-3,8,10,17-tetrazahexacyclo[15.9.1.112,16.115,18.01,25.019,24]nonacosa-12(29),13,15,18(28),19(24),20,22-heptaene-2,11-dione

C33H40N4O5S — CID 58244882

About (1S,25R)-28-cyclohexyl-22-methoxy-3,8-dimethyl-9,9-dioxo-9λ6-thia-3,8,10,17-tetrazahexacyclo[15.9.1.112,16.115,18.01,25.019,24]nonacosa-12(29),13,15,18(28),19(24),20,22-heptaene-2,11-dione

(1S,25R)-28-cyclohexyl-22-methoxy-3,8-dimethyl-9,9-dioxo-9λ6-thia-3,8,10,17-tetrazahexacyclo[15.9.1.112,16.115,18.01,25.019,24]nonacosa-12(29),13,15,18(28),19(24),20,22-heptaene-2,11-dione (PubChem CID 58244882) has the molecular formula C33H40N4O5S and a molecular weight of 604.77 g/mol. Its IUPAC name is (1S,25R)-28-cyclohexyl-22-methoxy-3,8-dimethyl-9,9-dioxo-9λ6-thia-3,8,10,17-tetrazahexacyclo[15.9.1.112,16.115,18.01,25.019,24]nonacosa-12(29),13,15,18(28),19(24),20,22-heptaene-2,11-dione.

Molecular Properties

• Compound Name: (1S,25R)-28-cyclohexyl-22-methoxy-3,8-dimethyl-9,9-dioxo-9λ6-thia-3,8,10,17-tetrazahexacyclo[15.9.1.112,16.115,18.01,25.019,24]nonacosa-12(29),13,15,18(28),19(24),20,22-heptaene-2,11-dione
• PubChem CID: 58244882
• Molecular Formula: C33H40N4O5S
• Molecular Weight: 604.77 g/mol
• Exact Mass: 604.27
• IUPAC Name: (1S,25R)-28-cyclohexyl-22-methoxy-3,8-dimethyl-9,9-dioxo-9λ6-thia-3,8,10,17-tetrazahexacyclo[15.9.1.112,16.115,18.01,25.019,24]nonacosa-12(29),13,15,18(28),19(24),20,22-heptaene-2,11-dione
• SMILES: COc1ccc2c(c1)[C@H]1C[C@@]13Cn1c-2c(C2CCCCC2)c2ccc(cc21)C(=O)NS(=O)(=O)N(C)CCCCN(C)C3=O
• InChI: InChI=1S/C33H40N4O5S/c1-35-15-7-8-16-36(2)43(40,41)34-31(38)22-11-13-25-28(17-22)37-20-33(32(35)39)19-27(33)26-18-23(42-3)12-14-24(26)30(37)29(25)21-9-5-4-6-10-21/h11-14,17-18,21,27H,4-10,15-16,19-20H2,1-3H3,(H,34,38)/t27-,33-/m1/s1
• InChIKey: UOGSSRYWXMBRRL-ZORMNXRFSA-N
• XLogP: 5.01
• TPSA: 100.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.77
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1S,25R)-28-cyclohexyl-22-methoxy-3,8-dimethyl-9,9-dioxo-9λ6-thia-3,8,10,17-tetrazahexacyclo[15.9.1.112,16.115,18.01,25.019,24]nonacosa-12(29),13,15,18(28),19(24),20,22-heptaene-2,11-dione?

The IUPAC name of (1S,25R)-28-cyclohexyl-22-methoxy-3,8-dimethyl-9,9-dioxo-9λ6-thia-3,8,10,17-tetrazahexacyclo[15.9.1.112,16.115,18.01,25.019,24]nonacosa-12(29),13,15,18(28),19(24),20,22-heptaene-2,11-dione (CID 58244882) is (1S,25R)-28-cyclohexyl-22-methoxy-3,8-dimethyl-9,9-dioxo-9λ6-thia-3,8,10,17-tetrazahexacyclo[15.9.1.112,16.115,18.01,25.019,24]nonacosa-12(29),13,15,18(28),19(24),20,22-heptaene-2,11-dione.

What is the SMILES notation for (1S,25R)-28-cyclohexyl-22-methoxy-3,8-dimethyl-9,9-dioxo-9λ6-thia-3,8,10,17-tetrazahexacyclo[15.9.1.112,16.115,18.01,25.019,24]nonacosa-12(29),13,15,18(28),19(24),20,22-heptaene-2,11-dione?

The canonical SMILES for (1S,25R)-28-cyclohexyl-22-methoxy-3,8-dimethyl-9,9-dioxo-9λ6-thia-3,8,10,17-tetrazahexacyclo[15.9.1.112,16.115,18.01,25.019,24]nonacosa-12(29),13,15,18(28),19(24),20,22-heptaene-2,11-dione is COc1ccc2c(c1)[C@H]1C[C@@]13Cn1c-2c(C2CCCCC2)c2ccc(cc21)C(=O)NS(=O)(=O)N(C)CCCCN(C)C3=O.

What is the InChIKey of (1S,25R)-28-cyclohexyl-22-methoxy-3,8-dimethyl-9,9-dioxo-9λ6-thia-3,8,10,17-tetrazahexacyclo[15.9.1.112,16.115,18.01,25.019,24]nonacosa-12(29),13,15,18(28),19(24),20,22-heptaene-2,11-dione?

The InChIKey is UOGSSRYWXMBRRL-ZORMNXRFSA-N. The full InChI is InChI=1S/C33H40N4O5S/c1-35-15-7-8-16-36(2)43(40,41)34-31(38)22-11-13-25-28(17-22)37-20-33(32(35)39)19-27(33)26-18-23(42-3)12-14-24(26)30(37)29(25)21-9-5-4-6-10-21/h11-14,17-18,21,27H,4-10,15-16,19-20H2,1-3H3,(H,34,38)/t27-,33-/m1/s1.

What are the key properties of (1S,25R)-28-cyclohexyl-22-methoxy-3,8-dimethyl-9,9-dioxo-9λ6-thia-3,8,10,17-tetrazahexacyclo[15.9.1.112,16.115,18.01,25.019,24]nonacosa-12(29),13,15,18(28),19(24),20,22-heptaene-2,11-dione?

(1S,25R)-28-cyclohexyl-22-methoxy-3,8-dimethyl-9,9-dioxo-9λ6-thia-3,8,10,17-tetrazahexacyclo[15.9.1.112,16.115,18.01,25.019,24]nonacosa-12(29),13,15,18(28),19(24),20,22-heptaene-2,11-dione has a molecular weight of 604.77 g/mol, XLogP of 5.01, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,25R)-28-cyclohexyl-22-methoxy-3,8-dimethyl-9,9-dioxo-9λ6-thia-3,8,10,17-tetrazahexacyclo[15.9.1.112,16.115,18.01,25.019,24]nonacosa-12(29),13,15,18(28),19(24),20,22-heptaene-2,11-dione is sourced from PubChem (CID 58244882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).