(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-18-hydroxy-12-[(2R)-1-(4-hydroxycyclohexyl)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

C50H77NO11 — CID 70797964

About (1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-18-hydroxy-12-[(2R)-1-(4-hydroxycyclohexyl)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,9S,12S,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-18-hydroxy-12-[(2R)-1-(4-hydroxycyclohexyl)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 70797964) has the molecular formula C50H77NO11 and a molecular weight of 868.16 g/mol. Its IUPAC name is (1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-18-hydroxy-12-[(2R)-1-(4-hydroxycyclohexyl)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,9S,12S,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-18-hydroxy-12-[(2R)-1-(4-hydroxycyclohexyl)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: 70797964
• Molecular Formula: C50H77NO11
• Molecular Weight: 868.16 g/mol
• Exact Mass: 867.55
• IUPAC Name: (1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-18-hydroxy-12-[(2R)-1-(4-hydroxycyclohexyl)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[C@@H]2CC[C@@H](C)[C@@H](O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)CC2CCC(O)CC2)CC(=O)[C@H](C)/C=C(/C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C\C=CC=C1C
• InChI: InChI=1S/C50H77NO11/c1-30-15-11-10-12-16-31(2)42(59-8)28-39-23-18-32(3)47(61-39)46(56)49(57)51-24-14-13-17-40(51)50(58)62-43(34(5)27-37-19-21-38(52)22-20-37)29-41(53)33(4)26-36(7)45(55)48(60-9)44(54)35(6)25-30/h10-12,15-16,26,30,32-35,37-40,42-43,45,47-48,52,55H,13-14,17-25,27-29H2,1-9H3/b12-10?,15-11-,31-16?,36-26-/t30-,32-,33-,34-,35-,37?,38?,39+,40+,42+,43+,45-,47-,48+/m1/s1
• InChIKey: ZCBCNTDZRGJOBU-YEGAJAHNSA-N
• XLogP: 7.24
• TPSA: 165.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	868.16
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-18-hydroxy-12-[(2R)-1-(4-hydroxycyclohexyl)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,9S,12S,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-18-hydroxy-12-[(2R)-1-(4-hydroxycyclohexyl)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 70797964) is (1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-18-hydroxy-12-[(2R)-1-(4-hydroxycyclohexyl)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,9S,12S,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-18-hydroxy-12-[(2R)-1-(4-hydroxycyclohexyl)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,9S,12S,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-18-hydroxy-12-[(2R)-1-(4-hydroxycyclohexyl)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[C@@H]2CC[C@@H](C)[C@@H](O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)CC2CCC(O)CC2)CC(=O)[C@H](C)/C=C(/C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C\C=CC=C1C.

What is the InChIKey of (1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-18-hydroxy-12-[(2R)-1-(4-hydroxycyclohexyl)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 ZCBCNTDZRGJOBU-YEGAJAHNSA-N. The full InChI is InChI=1S/C50H77NO11/c1-30-15-11-10-12-16-31(2)42(59-8)28-39-23-18-32(3)47(61-39)46(56)49(57)51-24-14-13-17-40(51)50(58)62-43(34(5)27-37-19-21-38(52)22-20-37)29-41(53)33(4)26-36(7)45(55)48(60-9)44(54)35(6)25-30/h10-12,15-16,26,30,32-35,37-40,42-43,45,47-48,52,55H,13-14,17-25,27-29H2,1-9H3/b12-10?,15-11-,31-16?,36-26-/t30-,32-,33-,34-,35-,37?,38?,39+,40+,42+,43+,45-,47-,48+/m1/s1.

What are the key properties of (1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-18-hydroxy-12-[(2R)-1-(4-hydroxycyclohexyl)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,9S,12S,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-18-hydroxy-12-[(2R)-1-(4-hydroxycyclohexyl)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 868.16 g/mol, XLogP of 7.24, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-18-hydroxy-12-[(2R)-1-(4-hydroxycyclohexyl)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 70797964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).