15-hydroxy-24-methoxy-3-thiophen-2-ylsulfonyl-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12(28),13,15,23,25-nonaen-17-one

C30H28N2O7S2 — CID 166613473

About 15-hydroxy-24-methoxy-3-thiophen-2-ylsulfonyl-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12(28),13,15,23,25-nonaen-17-one

15-hydroxy-24-methoxy-3-thiophen-2-ylsulfonyl-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12(28),13,15,23,25-nonaen-17-one (PubChem CID 166613473) has the molecular formula C30H28N2O7S2 and a molecular weight of 592.70 g/mol. Its IUPAC name is 15-hydroxy-24-methoxy-3-thiophen-2-ylsulfonyl-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12(28),13,15,23,25-nonaen-17-one.

Molecular Properties

• Compound Name: 15-hydroxy-24-methoxy-3-thiophen-2-ylsulfonyl-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12(28),13,15,23,25-nonaen-17-one
• PubChem CID: 166613473
• Molecular Formula: C30H28N2O7S2
• Molecular Weight: 592.70 g/mol
• Exact Mass: 592.13
• IUPAC Name: 15-hydroxy-24-methoxy-3-thiophen-2-ylsulfonyl-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12(28),13,15,23,25-nonaen-17-one
• SMILES: COc1ccc2cc1OCCCNC(=O)c1cc(ccc1O)Oc1ccc3c(c1)CCN(S(=O)(=O)c1cccs1)C23
• InChI: InChI=1S/C30H28N2O7S2/c1-37-26-10-5-20-17-27(26)38-14-3-12-31-30(34)24-18-22(7-9-25(24)33)39-21-6-8-23-19(16-21)11-13-32(29(20)23)41(35,36)28-4-2-15-40-28/h2,4-10,15-18,29,33H,3,11-14H2,1H3,(H,31,34)
• InChIKey: CSYMTBMYOVFBTJ-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 114.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.70
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 15-hydroxy-24-methoxy-3-thiophen-2-ylsulfonyl-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12(28),13,15,23,25-nonaen-17-one?

The IUPAC name of 15-hydroxy-24-methoxy-3-thiophen-2-ylsulfonyl-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12(28),13,15,23,25-nonaen-17-one (CID 166613473) is 15-hydroxy-24-methoxy-3-thiophen-2-ylsulfonyl-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12(28),13,15,23,25-nonaen-17-one.

What is the SMILES notation for 15-hydroxy-24-methoxy-3-thiophen-2-ylsulfonyl-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12(28),13,15,23,25-nonaen-17-one?

The canonical SMILES for 15-hydroxy-24-methoxy-3-thiophen-2-ylsulfonyl-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12(28),13,15,23,25-nonaen-17-one is COc1ccc2cc1OCCCNC(=O)c1cc(ccc1O)Oc1ccc3c(c1)CCN(S(=O)(=O)c1cccs1)C23.

What is the InChIKey of 15-hydroxy-24-methoxy-3-thiophen-2-ylsulfonyl-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12(28),13,15,23,25-nonaen-17-one?

The InChIKey is CSYMTBMYOVFBTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N2O7S2/c1-37-26-10-5-20-17-27(26)38-14-3-12-31-30(34)24-18-22(7-9-25(24)33)39-21-6-8-23-19(16-21)11-13-32(29(20)23)41(35,36)28-4-2-15-40-28/h2,4-10,15-18,29,33H,3,11-14H2,1H3,(H,31,34).

What are the key properties of 15-hydroxy-24-methoxy-3-thiophen-2-ylsulfonyl-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12(28),13,15,23,25-nonaen-17-one?

15-hydroxy-24-methoxy-3-thiophen-2-ylsulfonyl-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12(28),13,15,23,25-nonaen-17-one has a molecular weight of 592.70 g/mol, XLogP of 5.10, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 15-hydroxy-24-methoxy-3-thiophen-2-ylsulfonyl-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12(28),13,15,23,25-nonaen-17-one is sourced from PubChem (CID 166613473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).