1-[(26S,27R,30R)-6-chloro-26-methoxy-18,20-dioxo-13-oxa-20λ6-thia-1,19-diazapentacyclo[15.14.2.03,8.014,32.027,30]tritriaconta-3(8),4,6,14(32),15,17(33),19-heptaen-20-yl]-3-ethylurea

C33H45ClN4O5S — CID 146261654

About 1-[(26S,27R,30R)-6-chloro-26-methoxy-18,20-dioxo-13-oxa-20λ6-thia-1,19-diazapentacyclo[15.14.2.03,8.014,32.027,30]tritriaconta-3(8),4,6,14(32),15,17(33),19-heptaen-20-yl]-3-ethylurea

1-[(26S,27R,30R)-6-chloro-26-methoxy-18,20-dioxo-13-oxa-20λ6-thia-1,19-diazapentacyclo[15.14.2.03,8.014,32.027,30]tritriaconta-3(8),4,6,14(32),15,17(33),19-heptaen-20-yl]-3-ethylurea (PubChem CID 146261654) has the molecular formula C33H45ClN4O5S and a molecular weight of 645.27 g/mol. Its IUPAC name is 1-[(26S,27R,30R)-6-chloro-26-methoxy-18,20-dioxo-13-oxa-20λ6-thia-1,19-diazapentacyclo[15.14.2.03,8.014,32.027,30]tritriaconta-3(8),4,6,14(32),15,17(33),19-heptaen-20-yl]-3-ethylurea.

Molecular Properties

• Compound Name: 1-[(26S,27R,30R)-6-chloro-26-methoxy-18,20-dioxo-13-oxa-20λ6-thia-1,19-diazapentacyclo[15.14.2.03,8.014,32.027,30]tritriaconta-3(8),4,6,14(32),15,17(33),19-heptaen-20-yl]-3-ethylurea
• PubChem CID: 146261654
• Molecular Formula: C33H45ClN4O5S
• Molecular Weight: 645.27 g/mol
• Exact Mass: 644.28
• IUPAC Name: 1-[(26S,27R,30R)-6-chloro-26-methoxy-18,20-dioxo-13-oxa-20λ6-thia-1,19-diazapentacyclo[15.14.2.03,8.014,32.027,30]tritriaconta-3(8),4,6,14(32),15,17(33),19-heptaen-20-yl]-3-ethylurea
• SMILES: CCNC(=O)NS1(=O)=NC(=O)c2ccc3c(c2)N(Cc2ccc(Cl)cc2CCCCO3)C[C@@H]2CC[C@H]2[C@@H](OC)CCCCC1
• InChI: InChI=1S/C33H45ClN4O5S/c1-3-35-33(40)37-44(41)18-8-4-5-10-30(42-2)28-15-12-26(28)22-38-21-25-11-14-27(34)19-23(25)9-6-7-17-43-31-16-13-24(20-29(31)38)32(39)36-44/h11,13-14,16,19-20,26,28,30H,3-10,12,15,17-18,21-22H2,1-2H3,(H2,35,36,37,39,40,41)/t26-,28+,30-,44?/m0/s1
• InChIKey: ZCSHQUNATZAJRM-UJJXYLOZSA-N
• XLogP: 6.52
• TPSA: 109.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.27
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(26S,27R,30R)-6-chloro-26-methoxy-18,20-dioxo-13-oxa-20λ6-thia-1,19-diazapentacyclo[15.14.2.03,8.014,32.027,30]tritriaconta-3(8),4,6,14(32),15,17(33),19-heptaen-20-yl]-3-ethylurea?

The IUPAC name of 1-[(26S,27R,30R)-6-chloro-26-methoxy-18,20-dioxo-13-oxa-20λ6-thia-1,19-diazapentacyclo[15.14.2.03,8.014,32.027,30]tritriaconta-3(8),4,6,14(32),15,17(33),19-heptaen-20-yl]-3-ethylurea (CID 146261654) is 1-[(26S,27R,30R)-6-chloro-26-methoxy-18,20-dioxo-13-oxa-20λ6-thia-1,19-diazapentacyclo[15.14.2.03,8.014,32.027,30]tritriaconta-3(8),4,6,14(32),15,17(33),19-heptaen-20-yl]-3-ethylurea.

What is the SMILES notation for 1-[(26S,27R,30R)-6-chloro-26-methoxy-18,20-dioxo-13-oxa-20λ6-thia-1,19-diazapentacyclo[15.14.2.03,8.014,32.027,30]tritriaconta-3(8),4,6,14(32),15,17(33),19-heptaen-20-yl]-3-ethylurea?

The canonical SMILES for 1-[(26S,27R,30R)-6-chloro-26-methoxy-18,20-dioxo-13-oxa-20λ6-thia-1,19-diazapentacyclo[15.14.2.03,8.014,32.027,30]tritriaconta-3(8),4,6,14(32),15,17(33),19-heptaen-20-yl]-3-ethylurea is CCNC(=O)NS1(=O)=NC(=O)c2ccc3c(c2)N(Cc2ccc(Cl)cc2CCCCO3)C[C@@H]2CC[C@H]2[C@@H](OC)CCCCC1.

What is the InChIKey of 1-[(26S,27R,30R)-6-chloro-26-methoxy-18,20-dioxo-13-oxa-20λ6-thia-1,19-diazapentacyclo[15.14.2.03,8.014,32.027,30]tritriaconta-3(8),4,6,14(32),15,17(33),19-heptaen-20-yl]-3-ethylurea?

The InChIKey is ZCSHQUNATZAJRM-UJJXYLOZSA-N. The full InChI is InChI=1S/C33H45ClN4O5S/c1-3-35-33(40)37-44(41)18-8-4-5-10-30(42-2)28-15-12-26(28)22-38-21-25-11-14-27(34)19-23(25)9-6-7-17-43-31-16-13-24(20-29(31)38)32(39)36-44/h11,13-14,16,19-20,26,28,30H,3-10,12,15,17-18,21-22H2,1-2H3,(H2,35,36,37,39,40,41)/t26-,28+,30-,44?/m0/s1.

What are the key properties of 1-[(26S,27R,30R)-6-chloro-26-methoxy-18,20-dioxo-13-oxa-20λ6-thia-1,19-diazapentacyclo[15.14.2.03,8.014,32.027,30]tritriaconta-3(8),4,6,14(32),15,17(33),19-heptaen-20-yl]-3-ethylurea?

1-[(26S,27R,30R)-6-chloro-26-methoxy-18,20-dioxo-13-oxa-20λ6-thia-1,19-diazapentacyclo[15.14.2.03,8.014,32.027,30]tritriaconta-3(8),4,6,14(32),15,17(33),19-heptaen-20-yl]-3-ethylurea has a molecular weight of 645.27 g/mol, XLogP of 6.52, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(26S,27R,30R)-6-chloro-26-methoxy-18,20-dioxo-13-oxa-20λ6-thia-1,19-diazapentacyclo[15.14.2.03,8.014,32.027,30]tritriaconta-3(8),4,6,14(32),15,17(33),19-heptaen-20-yl]-3-ethylurea is sourced from PubChem (CID 146261654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).