(1R,9S,12S,15S,16E,18R,19R,21R,23S,24E,26E,28E,32S,35R)-30-[(1,1-dioxothiazetidin-2-yl)methylsulfanylmethyl]-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,20-tetrone

C56H90N2O14S2 — CID 155400065

About (1R,9S,12S,15S,16E,18R,19R,21R,23S,24E,26E,28E,32S,35R)-30-[(1,1-dioxothiazetidin-2-yl)methylsulfanylmethyl]-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,20-tetrone

(1R,9S,12S,15S,16E,18R,19R,21R,23S,24E,26E,28E,32S,35R)-30-[(1,1-dioxothiazetidin-2-yl)methylsulfanylmethyl]-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,20-tetrone (PubChem CID 155400065) has the molecular formula C56H90N2O14S2 and a molecular weight of 1079.47 g/mol. Its IUPAC name is (1R,9S,12S,15S,16E,18R,19R,21R,23S,24E,26E,28E,32S,35R)-30-[(1,1-dioxothiazetidin-2-yl)methylsulfanylmethyl]-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,20-tetrone.

Molecular Properties

• Compound Name: (1R,9S,12S,15S,16E,18R,19R,21R,23S,24E,26E,28E,32S,35R)-30-[(1,1-dioxothiazetidin-2-yl)methylsulfanylmethyl]-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,20-tetrone
• PubChem CID: 155400065
• Molecular Formula: C56H90N2O14S2
• Molecular Weight: 1079.47 g/mol
• Exact Mass: 1078.58
• IUPAC Name: (1R,9S,12S,15S,16E,18R,19R,21R,23S,24E,26E,28E,32S,35R)-30-[(1,1-dioxothiazetidin-2-yl)methylsulfanylmethyl]-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,20-tetrone
• SMILES: CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C\C=C\C=C(/C)C(CSCN3CCS3(=O)=O)C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)CC[C@H]1OCCO
• InChI: InChI=1S/C56H90N2O14S2/c1-36-15-11-10-12-16-38(3)44(34-73-35-57-25-28-74(57,66)67)33-45-21-19-42(7)56(65,72-45)53(62)54(63)58-24-14-13-17-46(58)55(64)71-47(39(4)31-43-20-23-48(70-27-26-59)49(32-43)68-8)22-18-37(2)30-41(6)51(61)52(69-9)50(60)40(5)29-36/h10-12,15-16,30,36-37,39-40,42-49,51-52,59,61,65H,13-14,17-29,31-35H2,1-9H3/b12-10+,15-11-,38-16+,41-30+/t36-,37+,39-,40-,42-,43+,44?,45+,46+,47+,48-,49-,51-,52+,56-/m1/s1
• InChIKey: SSXRJTSPHNLBSP-QNCYQHSSSA-N
• XLogP: 6.96
• TPSA: 215.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1079.47
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,9S,12S,15S,16E,18R,19R,21R,23S,24E,26E,28E,32S,35R)-30-[(1,1-dioxothiazetidin-2-yl)methylsulfanylmethyl]-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,20-tetrone?

The IUPAC name of (1R,9S,12S,15S,16E,18R,19R,21R,23S,24E,26E,28E,32S,35R)-30-[(1,1-dioxothiazetidin-2-yl)methylsulfanylmethyl]-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,20-tetrone (CID 155400065) is (1R,9S,12S,15S,16E,18R,19R,21R,23S,24E,26E,28E,32S,35R)-30-[(1,1-dioxothiazetidin-2-yl)methylsulfanylmethyl]-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,20-tetrone.

What is the SMILES notation for (1R,9S,12S,15S,16E,18R,19R,21R,23S,24E,26E,28E,32S,35R)-30-[(1,1-dioxothiazetidin-2-yl)methylsulfanylmethyl]-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,20-tetrone?

The canonical SMILES for (1R,9S,12S,15S,16E,18R,19R,21R,23S,24E,26E,28E,32S,35R)-30-[(1,1-dioxothiazetidin-2-yl)methylsulfanylmethyl]-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,20-tetrone is CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C\C=C\C=C(/C)C(CSCN3CCS3(=O)=O)C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)CC[C@H]1OCCO.

What is the InChIKey of (1R,9S,12S,15S,16E,18R,19R,21R,23S,24E,26E,28E,32S,35R)-30-[(1,1-dioxothiazetidin-2-yl)methylsulfanylmethyl]-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,20-tetrone?

The InChIKey is SSXRJTSPHNLBSP-QNCYQHSSSA-N. The full InChI is InChI=1S/C56H90N2O14S2/c1-36-15-11-10-12-16-38(3)44(34-73-35-57-25-28-74(57,66)67)33-45-21-19-42(7)56(65,72-45)53(62)54(63)58-24-14-13-17-46(58)55(64)71-47(39(4)31-43-20-23-48(70-27-26-59)49(32-43)68-8)22-18-37(2)30-41(6)51(61)52(69-9)50(60)40(5)29-36/h10-12,15-16,30,36-37,39-40,42-49,51-52,59,61,65H,13-14,17-29,31-35H2,1-9H3/b12-10+,15-11-,38-16+,41-30+/t36-,37+,39-,40-,42-,43+,44?,45+,46+,47+,48-,49-,51-,52+,56-/m1/s1.

What are the key properties of (1R,9S,12S,15S,16E,18R,19R,21R,23S,24E,26E,28E,32S,35R)-30-[(1,1-dioxothiazetidin-2-yl)methylsulfanylmethyl]-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,20-tetrone?

(1R,9S,12S,15S,16E,18R,19R,21R,23S,24E,26E,28E,32S,35R)-30-[(1,1-dioxothiazetidin-2-yl)methylsulfanylmethyl]-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,20-tetrone has a molecular weight of 1079.47 g/mol, XLogP of 6.96, 12 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9S,12S,15S,16E,18R,19R,21R,23S,24E,26E,28E,32S,35R)-30-[(1,1-dioxothiazetidin-2-yl)methylsulfanylmethyl]-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,20-tetrone is sourced from PubChem (CID 155400065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).