(1R,9R,12S,15R,18S,19S,21S,23S,30R,32R,35S)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4S)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone

C51H79NO13 — CID 124923870

About (1R,9R,12S,15R,18S,19S,21S,23S,30R,32R,35S)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4S)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone

(1R,9R,12S,15R,18S,19S,21S,23S,30R,32R,35S)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4S)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone (PubChem CID 124923870) has the molecular formula C51H79NO13 and a molecular weight of 914.19 g/mol. Its IUPAC name is (1R,9R,12S,15R,18S,19S,21S,23S,30R,32R,35S)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4S)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone.

Molecular Properties

• Compound Name: (1R,9R,12S,15R,18S,19S,21S,23S,30R,32R,35S)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4S)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone
• PubChem CID: 124923870
• Molecular Formula: C51H79NO13
• Molecular Weight: 914.19 g/mol
• Exact Mass: 913.56
• IUPAC Name: (1R,9R,12S,15R,18S,19S,21S,23S,30R,32R,35S)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4S)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone
• SMILES: CO[C@@H]1C(=O)[C@@H](C)C[C@H](C)C=CC=CC=C(C)[C@H](OC)C[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]2CC[C@H](O)[C@H](OC)C2)CC(=O)[C@H](C)C=C(C)[C@@H]1O
• InChI: InChI=1S/C51H79NO13/c1-30-16-12-11-13-17-31(2)42(61-8)28-38-21-19-36(7)51(60,65-38)48(57)49(58)52-23-15-14-18-39(52)50(59)64-43(33(4)26-37-20-22-40(53)44(27-37)62-9)29-41(54)32(3)25-35(6)46(56)47(63-10)45(55)34(5)24-30/h11-13,16-17,25,30,32-34,36-40,42-44,46-47,53,56,60H,14-15,18-24,26-29H2,1-10H3/t30-,32-,33-,34+,36+,37+,38-,39-,40+,42-,43+,44-,46+,47-,51-/m1/s1
• InChIKey: QFJCIRLUMZQUOT-SCZDSWNFSA-N
• XLogP: 6.18
• TPSA: 195.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	914.19
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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,9R,12S,15R,18S,19S,21S,23S,30R,32R,35S)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4S)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone?

The IUPAC name of (1R,9R,12S,15R,18S,19S,21S,23S,30R,32R,35S)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4S)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone (CID 124923870) is (1R,9R,12S,15R,18S,19S,21S,23S,30R,32R,35S)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4S)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone.

What is the SMILES notation for (1R,9R,12S,15R,18S,19S,21S,23S,30R,32R,35S)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4S)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone?

The canonical SMILES for (1R,9R,12S,15R,18S,19S,21S,23S,30R,32R,35S)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4S)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone is CO[C@@H]1C(=O)[C@@H](C)C[C@H](C)C=CC=CC=C(C)[C@H](OC)C[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]2CC[C@H](O)[C@H](OC)C2)CC(=O)[C@H](C)C=C(C)[C@@H]1O.

What is the InChIKey of (1R,9R,12S,15R,18S,19S,21S,23S,30R,32R,35S)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4S)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone?

The InChIKey is QFJCIRLUMZQUOT-SCZDSWNFSA-N. The full InChI is InChI=1S/C51H79NO13/c1-30-16-12-11-13-17-31(2)42(61-8)28-38-21-19-36(7)51(60,65-38)48(57)49(58)52-23-15-14-18-39(52)50(59)64-43(33(4)26-37-20-22-40(53)44(27-37)62-9)29-41(54)32(3)25-35(6)46(56)47(63-10)45(55)34(5)24-30/h11-13,16-17,25,30,32-34,36-40,42-44,46-47,53,56,60H,14-15,18-24,26-29H2,1-10H3/t30-,32-,33-,34+,36+,37+,38-,39-,40+,42-,43+,44-,46+,47-,51-/m1/s1.

What are the key properties of (1R,9R,12S,15R,18S,19S,21S,23S,30R,32R,35S)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4S)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone?

(1R,9R,12S,15R,18S,19S,21S,23S,30R,32R,35S)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4S)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone has a molecular weight of 914.19 g/mol, XLogP of 6.18, 6 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9R,12S,15R,18S,19S,21S,23S,30R,32R,35S)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4S)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone is sourced from PubChem (CID 124923870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).