(3S,9S,12R,15R,18S,21S,23R)-9-[amino(hydroxy)methyl]-12-(aminomethyl)-3-tert-butyl-23-hydroxy-15-methyl-18-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-7-thia-1,4,10,13,16,19-hexazabicyclo[19.3.0]tetracosane-2,5,11,14,17,20-hexone

C34H49N9O8S2 — CID 166917275

About (3S,9S,12R,15R,18S,21S,23R)-9-[amino(hydroxy)methyl]-12-(aminomethyl)-3-tert-butyl-23-hydroxy-15-methyl-18-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-7-thia-1,4,10,13,16,19-hexazabicyclo[19.3.0]tetracosane-2,5,11,14,17,20-hexone

(3S,9S,12R,15R,18S,21S,23R)-9-[amino(hydroxy)methyl]-12-(aminomethyl)-3-tert-butyl-23-hydroxy-15-methyl-18-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-7-thia-1,4,10,13,16,19-hexazabicyclo[19.3.0]tetracosane-2,5,11,14,17,20-hexone (PubChem CID 166917275) has the molecular formula C34H49N9O8S2 and a molecular weight of 775.95 g/mol. Its IUPAC name is (3S,9S,12R,15R,18S,21S,23R)-9-[amino(hydroxy)methyl]-12-(aminomethyl)-3-tert-butyl-23-hydroxy-15-methyl-18-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-7-thia-1,4,10,13,16,19-hexazabicyclo[19.3.0]tetracosane-2,5,11,14,17,20-hexone.

Molecular Properties

• Compound Name: (3S,9S,12R,15R,18S,21S,23R)-9-[amino(hydroxy)methyl]-12-(aminomethyl)-3-tert-butyl-23-hydroxy-15-methyl-18-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-7-thia-1,4,10,13,16,19-hexazabicyclo[19.3.0]tetracosane-2,5,11,14,17,20-hexone
• PubChem CID: 166917275
• Molecular Formula: C34H49N9O8S2
• Molecular Weight: 775.95 g/mol
• Exact Mass: 775.31
• IUPAC Name: (3S,9S,12R,15R,18S,21S,23R)-9-[amino(hydroxy)methyl]-12-(aminomethyl)-3-tert-butyl-23-hydroxy-15-methyl-18-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-7-thia-1,4,10,13,16,19-hexazabicyclo[19.3.0]tetracosane-2,5,11,14,17,20-hexone
• SMILES: Cc1ncsc1-c1ccc([C@@H]2NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H](C(C)(C)C)NC(=O)CSC[C@H](C(N)O)NC(=O)[C@@H](CN)NC(=O)[C@@H](C)NC2=O)cc1
• InChI: InChI=1S/C34H49N9O8S2/c1-16-26(53-15-37-16)19-8-6-18(7-9-19)25-32(50)38-17(2)29(47)39-21(11-35)30(48)40-22(28(36)46)13-52-14-24(45)41-27(34(3,4)5)33(51)43-12-20(44)10-23(43)31(49)42-25/h6-9,15,17,20-23,25,27-28,44,46H,10-14,35-36H2,1-5H3,(H,38,50)(H,39,47)(H,40,48)(H,41,45)(H,42,49)/t17-,20-,21-,22-,23+,25+,27-,28?/m1/s1
• InChIKey: PQZHQDMBDQUAPM-ZGJFNLJLSA-N
• XLogP: -1.77
• TPSA: 271.20 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 4
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	775.95
LogP ≤ 5	-1.77
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,9S,12R,15R,18S,21S,23R)-9-[amino(hydroxy)methyl]-12-(aminomethyl)-3-tert-butyl-23-hydroxy-15-methyl-18-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-7-thia-1,4,10,13,16,19-hexazabicyclo[19.3.0]tetracosane-2,5,11,14,17,20-hexone?

The IUPAC name of (3S,9S,12R,15R,18S,21S,23R)-9-[amino(hydroxy)methyl]-12-(aminomethyl)-3-tert-butyl-23-hydroxy-15-methyl-18-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-7-thia-1,4,10,13,16,19-hexazabicyclo[19.3.0]tetracosane-2,5,11,14,17,20-hexone (CID 166917275) is (3S,9S,12R,15R,18S,21S,23R)-9-[amino(hydroxy)methyl]-12-(aminomethyl)-3-tert-butyl-23-hydroxy-15-methyl-18-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-7-thia-1,4,10,13,16,19-hexazabicyclo[19.3.0]tetracosane-2,5,11,14,17,20-hexone.

What is the SMILES notation for (3S,9S,12R,15R,18S,21S,23R)-9-[amino(hydroxy)methyl]-12-(aminomethyl)-3-tert-butyl-23-hydroxy-15-methyl-18-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-7-thia-1,4,10,13,16,19-hexazabicyclo[19.3.0]tetracosane-2,5,11,14,17,20-hexone?

The canonical SMILES for (3S,9S,12R,15R,18S,21S,23R)-9-[amino(hydroxy)methyl]-12-(aminomethyl)-3-tert-butyl-23-hydroxy-15-methyl-18-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-7-thia-1,4,10,13,16,19-hexazabicyclo[19.3.0]tetracosane-2,5,11,14,17,20-hexone is Cc1ncsc1-c1ccc([C@@H]2NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H](C(C)(C)C)NC(=O)CSC[C@H](C(N)O)NC(=O)[C@@H](CN)NC(=O)[C@@H](C)NC2=O)cc1.

What is the InChIKey of (3S,9S,12R,15R,18S,21S,23R)-9-[amino(hydroxy)methyl]-12-(aminomethyl)-3-tert-butyl-23-hydroxy-15-methyl-18-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-7-thia-1,4,10,13,16,19-hexazabicyclo[19.3.0]tetracosane-2,5,11,14,17,20-hexone?

The InChIKey is PQZHQDMBDQUAPM-ZGJFNLJLSA-N. The full InChI is InChI=1S/C34H49N9O8S2/c1-16-26(53-15-37-16)19-8-6-18(7-9-19)25-32(50)38-17(2)29(47)39-21(11-35)30(48)40-22(28(36)46)13-52-14-24(45)41-27(34(3,4)5)33(51)43-12-20(44)10-23(43)31(49)42-25/h6-9,15,17,20-23,25,27-28,44,46H,10-14,35-36H2,1-5H3,(H,38,50)(H,39,47)(H,40,48)(H,41,45)(H,42,49)/t17-,20-,21-,22-,23+,25+,27-,28?/m1/s1.

What are the key properties of (3S,9S,12R,15R,18S,21S,23R)-9-[amino(hydroxy)methyl]-12-(aminomethyl)-3-tert-butyl-23-hydroxy-15-methyl-18-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-7-thia-1,4,10,13,16,19-hexazabicyclo[19.3.0]tetracosane-2,5,11,14,17,20-hexone?

(3S,9S,12R,15R,18S,21S,23R)-9-[amino(hydroxy)methyl]-12-(aminomethyl)-3-tert-butyl-23-hydroxy-15-methyl-18-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-7-thia-1,4,10,13,16,19-hexazabicyclo[19.3.0]tetracosane-2,5,11,14,17,20-hexone has a molecular weight of 775.95 g/mol, XLogP of -1.77, 4 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,9S,12R,15R,18S,21S,23R)-9-[amino(hydroxy)methyl]-12-(aminomethyl)-3-tert-butyl-23-hydroxy-15-methyl-18-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-7-thia-1,4,10,13,16,19-hexazabicyclo[19.3.0]tetracosane-2,5,11,14,17,20-hexone is sourced from PubChem (CID 166917275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).