N-[2-[(4S,8S,11S)-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl]morpholine-4-sulfonamide

C28H40N2O8S — CID 58362796

About N-[2-[(4S,8S,11S)-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl]morpholine-4-sulfonamide

N-[2-[(4S,8S,11S)-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl]morpholine-4-sulfonamide (PubChem CID 58362796) has the molecular formula C28H40N2O8S and a molecular weight of 564.70 g/mol. Its IUPAC name is N-[2-[(4S,8S,11S)-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl]morpholine-4-sulfonamide.

Molecular Properties

• Compound Name: N-[2-[(4S,8S,11S)-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl]morpholine-4-sulfonamide
• PubChem CID: 58362796
• Molecular Formula: C28H40N2O8S
• Molecular Weight: 564.70 g/mol
• Exact Mass: 564.25
• IUPAC Name: N-[2-[(4S,8S,11S)-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl]morpholine-4-sulfonamide
• SMILES: CC1(C)O[C@H]2CC3C4CCC5=CC(=O)C=CC5(C)C4C(O)CC3(C)[C@]2(C(=O)CNS(=O)(=O)N2CCOCC2)O1
• InChI: InChI=1S/C28H40N2O8S/c1-25(2)37-23-14-20-19-6-5-17-13-18(31)7-8-26(17,3)24(19)21(32)15-27(20,4)28(23,38-25)22(33)16-29-39(34,35)30-9-11-36-12-10-30/h7-8,13,19-21,23-24,29,32H,5-6,9-12,14-16H2,1-4H3/t19?,20?,21?,23-,24?,26?,27?,28+/m0/s1
• InChIKey: KTWQGIUSRJXTDG-RVPNPJSESA-N
• XLogP: 1.50
• TPSA: 131.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.70
LogP ≤ 5	1.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4S,8S,11S)-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl]morpholine-4-sulfonamide?

The IUPAC name of N-[2-[(4S,8S,11S)-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl]morpholine-4-sulfonamide (CID 58362796) is N-[2-[(4S,8S,11S)-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl]morpholine-4-sulfonamide.

What is the SMILES notation for N-[2-[(4S,8S,11S)-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl]morpholine-4-sulfonamide?

The canonical SMILES for N-[2-[(4S,8S,11S)-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl]morpholine-4-sulfonamide is CC1(C)O[C@H]2CC3C4CCC5=CC(=O)C=CC5(C)C4C(O)CC3(C)[C@]2(C(=O)CNS(=O)(=O)N2CCOCC2)O1.

What is the InChIKey of N-[2-[(4S,8S,11S)-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl]morpholine-4-sulfonamide?

The InChIKey is KTWQGIUSRJXTDG-RVPNPJSESA-N. The full InChI is InChI=1S/C28H40N2O8S/c1-25(2)37-23-14-20-19-6-5-17-13-18(31)7-8-26(17,3)24(19)21(32)15-27(20,4)28(23,38-25)22(33)16-29-39(34,35)30-9-11-36-12-10-30/h7-8,13,19-21,23-24,29,32H,5-6,9-12,14-16H2,1-4H3/t19?,20?,21?,23-,24?,26?,27?,28+/m0/s1.

What are the key properties of N-[2-[(4S,8S,11S)-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl]morpholine-4-sulfonamide?

N-[2-[(4S,8S,11S)-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl]morpholine-4-sulfonamide has a molecular weight of 564.70 g/mol, XLogP of 1.50, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(4S,8S,11S)-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl]morpholine-4-sulfonamide is sourced from PubChem (CID 58362796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).