(1R,9S,12S,16E,18S,21R,23S,24Z,26E,28E,30S,32S,35R)-1,18,30-trihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-17,21,23,29,35-pentamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone

C48H73NO12 — CID 23228558

About (1R,9S,12S,16E,18S,21R,23S,24Z,26E,28E,30S,32S,35R)-1,18,30-trihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-17,21,23,29,35-pentamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone

(1R,9S,12S,16E,18S,21R,23S,24Z,26E,28E,30S,32S,35R)-1,18,30-trihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-17,21,23,29,35-pentamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone (PubChem CID 23228558) has the molecular formula C48H73NO12 and a molecular weight of 856.11 g/mol. Its IUPAC name is (1R,9S,12S,16E,18S,21R,23S,24Z,26E,28E,30S,32S,35R)-1,18,30-trihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-17,21,23,29,35-pentamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone.

Molecular Properties

• Compound Name: (1R,9S,12S,16E,18S,21R,23S,24Z,26E,28E,30S,32S,35R)-1,18,30-trihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-17,21,23,29,35-pentamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone
• PubChem CID: 23228558
• Molecular Formula: C48H73NO12
• Molecular Weight: 856.11 g/mol
• Exact Mass: 855.51
• IUPAC Name: (1R,9S,12S,16E,18S,21R,23S,24Z,26E,28E,30S,32S,35R)-1,18,30-trihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-17,21,23,29,35-pentamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone
• SMILES: CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)C/C=C(/C)[C@@H](O)CC(=O)[C@H](C)C[C@H](C)/C=C/C=C\C=C(/C)[C@@H](O)C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)CC[C@H]1O
• InChI: InChI=1S/C48H73NO12/c1-29-13-9-8-10-14-30(2)40(52)27-37-20-17-34(6)48(58,61-37)45(55)46(56)49-22-12-11-15-38(49)47(57)60-43(33(5)24-35-18-21-39(51)44(25-35)59-7)26-36(50)19-16-31(3)41(53)28-42(54)32(4)23-29/h8-10,13-14,16,29,32-35,37-41,43-44,51-53,58H,11-12,15,17-28H2,1-7H3/b10-8-,13-9+,30-14+,31-16-/t29-,32-,33-,34-,35+,37+,38+,39-,40+,41+,43+,44-,48-/m1/s1
• InChIKey: ANYGQOCUNDDPAE-ZCQDTBMLSA-N
• XLogP: 5.66
• TPSA: 197.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	856.11
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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,16E,18S,21R,23S,24Z,26E,28E,30S,32S,35R)-1,18,30-trihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-17,21,23,29,35-pentamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone?

The IUPAC name of (1R,9S,12S,16E,18S,21R,23S,24Z,26E,28E,30S,32S,35R)-1,18,30-trihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-17,21,23,29,35-pentamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone (CID 23228558) is (1R,9S,12S,16E,18S,21R,23S,24Z,26E,28E,30S,32S,35R)-1,18,30-trihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-17,21,23,29,35-pentamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone.

What is the SMILES notation for (1R,9S,12S,16E,18S,21R,23S,24Z,26E,28E,30S,32S,35R)-1,18,30-trihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-17,21,23,29,35-pentamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone?

The canonical SMILES for (1R,9S,12S,16E,18S,21R,23S,24Z,26E,28E,30S,32S,35R)-1,18,30-trihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-17,21,23,29,35-pentamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone is CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)C/C=C(/C)[C@@H](O)CC(=O)[C@H](C)C[C@H](C)/C=C/C=C\C=C(/C)[C@@H](O)C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)CC[C@H]1O.

What is the InChIKey of (1R,9S,12S,16E,18S,21R,23S,24Z,26E,28E,30S,32S,35R)-1,18,30-trihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-17,21,23,29,35-pentamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone?

The InChIKey is ANYGQOCUNDDPAE-ZCQDTBMLSA-N. The full InChI is InChI=1S/C48H73NO12/c1-29-13-9-8-10-14-30(2)40(52)27-37-20-17-34(6)48(58,61-37)45(55)46(56)49-22-12-11-15-38(49)47(57)60-43(33(5)24-35-18-21-39(51)44(25-35)59-7)26-36(50)19-16-31(3)41(53)28-42(54)32(4)23-29/h8-10,13-14,16,29,32-35,37-41,43-44,51-53,58H,11-12,15,17-28H2,1-7H3/b10-8-,13-9+,30-14+,31-16-/t29-,32-,33-,34-,35+,37+,38+,39-,40+,41+,43+,44-,48-/m1/s1.

What are the key properties of (1R,9S,12S,16E,18S,21R,23S,24Z,26E,28E,30S,32S,35R)-1,18,30-trihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-17,21,23,29,35-pentamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone?

(1R,9S,12S,16E,18S,21R,23S,24Z,26E,28E,30S,32S,35R)-1,18,30-trihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-17,21,23,29,35-pentamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone has a molecular weight of 856.11 g/mol, XLogP of 5.66, 4 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9S,12S,16E,18S,21R,23S,24Z,26E,28E,30S,32S,35R)-1,18,30-trihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-17,21,23,29,35-pentamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone is sourced from PubChem (CID 23228558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).