(1R,9S,12S,15R,16E,18R,19R,21R,24E,30S,32S,35R)-12-[(2R)-1-[(1S,3R)-4-azido-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19,30-dimethoxy-15,17,21,29,35-pentamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone

C50H76N4O12 — CID 174030838

About (1R,9S,12S,15R,16E,18R,19R,21R,24E,30S,32S,35R)-12-[(2R)-1-[(1S,3R)-4-azido-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19,30-dimethoxy-15,17,21,29,35-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,15R,16E,18R,19R,21R,24E,30S,32S,35R)-12-[(2R)-1-[(1S,3R)-4-azido-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19,30-dimethoxy-15,17,21,29,35-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 174030838) has the molecular formula C50H76N4O12 and a molecular weight of 925.17 g/mol. Its IUPAC name is (1R,9S,12S,15R,16E,18R,19R,21R,24E,30S,32S,35R)-12-[(2R)-1-[(1S,3R)-4-azido-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19,30-dimethoxy-15,17,21,29,35-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,15R,16E,18R,19R,21R,24E,30S,32S,35R)-12-[(2R)-1-[(1S,3R)-4-azido-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19,30-dimethoxy-15,17,21,29,35-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: 174030838
• Molecular Formula: C50H76N4O12
• Molecular Weight: 925.17 g/mol
• Exact Mass: 924.55
• IUPAC Name: (1R,9S,12S,15R,16E,18R,19R,21R,24E,30S,32S,35R)-12-[(2R)-1-[(1S,3R)-4-azido-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19,30-dimethoxy-15,17,21,29,35-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]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CCC(N=[N+]=[N-])[C@H](OC)C2)CC(=O)[C@H](C)/C=C(/C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)CC/C=C/C=CC=C1C
• InChI: InChI=1S/C50H76N4O12/c1-30-17-13-11-10-12-14-18-31(2)44(56)46(64-9)45(57)34(5)25-32(3)40(55)29-42(33(4)26-36-21-23-38(52-53-51)43(27-36)63-8)65-49(60)39-19-15-16-24-54(39)48(59)47(58)50(61)35(6)20-22-37(66-50)28-41(30)62-7/h10-13,17,25,31-33,35-39,41-43,45-46,57,61H,14-16,18-24,26-29H2,1-9H3/b12-10+,13-11?,30-17?,34-25-/t31-,32-,33-,35-,36+,37+,38?,39+,41+,42+,43-,45-,46+,50-/m1/s1
• InChIKey: XDAOKDPVAHXNGQ-JNPFWWTJSA-N
• XLogP: 7.25
• TPSA: 223.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	925.17
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'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,15R,16E,18R,19R,21R,24E,30S,32S,35R)-12-[(2R)-1-[(1S,3R)-4-azido-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19,30-dimethoxy-15,17,21,29,35-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,15R,16E,18R,19R,21R,24E,30S,32S,35R)-12-[(2R)-1-[(1S,3R)-4-azido-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19,30-dimethoxy-15,17,21,29,35-pentamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone (CID 174030838) is (1R,9S,12S,15R,16E,18R,19R,21R,24E,30S,32S,35R)-12-[(2R)-1-[(1S,3R)-4-azido-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19,30-dimethoxy-15,17,21,29,35-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,15R,16E,18R,19R,21R,24E,30S,32S,35R)-12-[(2R)-1-[(1S,3R)-4-azido-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19,30-dimethoxy-15,17,21,29,35-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,15R,16E,18R,19R,21R,24E,30S,32S,35R)-12-[(2R)-1-[(1S,3R)-4-azido-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19,30-dimethoxy-15,17,21,29,35-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]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CCC(N=[N+]=[N-])[C@H](OC)C2)CC(=O)[C@H](C)/C=C(/C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)CC/C=C/C=CC=C1C.

What is the InChIKey of (1R,9S,12S,15R,16E,18R,19R,21R,24E,30S,32S,35R)-12-[(2R)-1-[(1S,3R)-4-azido-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19,30-dimethoxy-15,17,21,29,35-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 XDAOKDPVAHXNGQ-JNPFWWTJSA-N. The full InChI is InChI=1S/C50H76N4O12/c1-30-17-13-11-10-12-14-18-31(2)44(56)46(64-9)45(57)34(5)25-32(3)40(55)29-42(33(4)26-36-21-23-38(52-53-51)43(27-36)63-8)65-49(60)39-19-15-16-24-54(39)48(59)47(58)50(61)35(6)20-22-37(66-50)28-41(30)62-7/h10-13,17,25,31-33,35-39,41-43,45-46,57,61H,14-16,18-24,26-29H2,1-9H3/b12-10+,13-11?,30-17?,34-25-/t31-,32-,33-,35-,36+,37+,38?,39+,41+,42+,43-,45-,46+,50-/m1/s1.

What are the key properties of (1R,9S,12S,15R,16E,18R,19R,21R,24E,30S,32S,35R)-12-[(2R)-1-[(1S,3R)-4-azido-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19,30-dimethoxy-15,17,21,29,35-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,15R,16E,18R,19R,21R,24E,30S,32S,35R)-12-[(2R)-1-[(1S,3R)-4-azido-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19,30-dimethoxy-15,17,21,29,35-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 925.17 g/mol, XLogP of 7.25, 7 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9S,12S,15R,16E,18R,19R,21R,24E,30S,32S,35R)-12-[(2R)-1-[(1S,3R)-4-azido-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19,30-dimethoxy-15,17,21,29,35-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 174030838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).