(1R,9S,12S,16E,18R,19R,24E,26E,28E,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-12-[(2R)-1-[(1S,3R,4R)-3-methoxy-4-propoxycyclohexyl]propan-2-yl]-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

C54H85NO13 — CID 58233810

About (1R,9S,12S,16E,18R,19R,24E,26E,28E,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-12-[(2R)-1-[(1S,3R,4R)-3-methoxy-4-propoxycyclohexyl]propan-2-yl]-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,16E,18R,19R,24E,26E,28E,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-12-[(2R)-1-[(1S,3R,4R)-3-methoxy-4-propoxycyclohexyl]propan-2-yl]-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 58233810) has the molecular formula C54H85NO13 and a molecular weight of 956.27 g/mol. Its IUPAC name is (1R,9S,12S,16E,18R,19R,24E,26E,28E,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-12-[(2R)-1-[(1S,3R,4R)-3-methoxy-4-propoxycyclohexyl]propan-2-yl]-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,16E,18R,19R,24E,26E,28E,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-12-[(2R)-1-[(1S,3R,4R)-3-methoxy-4-propoxycyclohexyl]propan-2-yl]-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: 58233810
• Molecular Formula: C54H85NO13
• Molecular Weight: 956.27 g/mol
• Exact Mass: 955.60
• IUPAC Name: (1R,9S,12S,16E,18R,19R,24E,26E,28E,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-12-[(2R)-1-[(1S,3R,4R)-3-methoxy-4-propoxycyclohexyl]propan-2-yl]-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: CCCO[C@@H]1CC[C@@H](C[C@@H](C)[C@@H]2CC(=O)C(C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)C(C)CC(C)/C=C\C=C\C=C(/C)C(OC)C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)C[C@H]1OC
• InChI: InChI=1S/C54H85NO13/c1-12-26-66-44-24-22-40(30-47(44)64-10)29-36(5)46-32-43(56)35(4)28-38(7)49(58)50(65-11)48(57)37(6)27-33(2)18-14-13-15-19-34(3)45(63-9)31-41-23-21-39(8)54(62,68-41)51(59)52(60)55-25-17-16-20-42(55)53(61)67-46/h13-15,18-19,28,33,35-37,39-42,44-47,49-50,58,62H,12,16-17,20-27,29-32H2,1-11H3/b15-13+,18-14-,34-19+,38-28+/t33?,35?,36-,37?,39-,40+,41+,42+,44-,45?,46+,47-,49-,50+,54-/m1/s1
• InChIKey: LEPWOKAROSONOO-RCDSNLLDSA-N
• XLogP: 7.61
• TPSA: 184.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	956.27
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	2
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,9S,12S,16E,18R,19R,24E,26E,28E,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-12-[(2R)-1-[(1S,3R,4R)-3-methoxy-4-propoxycyclohexyl]propan-2-yl]-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,16E,18R,19R,24E,26E,28E,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-12-[(2R)-1-[(1S,3R,4R)-3-methoxy-4-propoxycyclohexyl]propan-2-yl]-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 58233810) is (1R,9S,12S,16E,18R,19R,24E,26E,28E,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-12-[(2R)-1-[(1S,3R,4R)-3-methoxy-4-propoxycyclohexyl]propan-2-yl]-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,16E,18R,19R,24E,26E,28E,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-12-[(2R)-1-[(1S,3R,4R)-3-methoxy-4-propoxycyclohexyl]propan-2-yl]-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,16E,18R,19R,24E,26E,28E,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-12-[(2R)-1-[(1S,3R,4R)-3-methoxy-4-propoxycyclohexyl]propan-2-yl]-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 CCCO[C@@H]1CC[C@@H](C[C@@H](C)[C@@H]2CC(=O)C(C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)C(C)CC(C)/C=C\C=C\C=C(/C)C(OC)C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)C[C@H]1OC.

What is the InChIKey of (1R,9S,12S,16E,18R,19R,24E,26E,28E,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-12-[(2R)-1-[(1S,3R,4R)-3-methoxy-4-propoxycyclohexyl]propan-2-yl]-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 LEPWOKAROSONOO-RCDSNLLDSA-N. The full InChI is InChI=1S/C54H85NO13/c1-12-26-66-44-24-22-40(30-47(44)64-10)29-36(5)46-32-43(56)35(4)28-38(7)49(58)50(65-11)48(57)37(6)27-33(2)18-14-13-15-19-34(3)45(63-9)31-41-23-21-39(8)54(62,68-41)51(59)52(60)55-25-17-16-20-42(55)53(61)67-46/h13-15,18-19,28,33,35-37,39-42,44-47,49-50,58,62H,12,16-17,20-27,29-32H2,1-11H3/b15-13+,18-14-,34-19+,38-28+/t33?,35?,36-,37?,39-,40+,41+,42+,44-,45?,46+,47-,49-,50+,54-/m1/s1.

What are the key properties of (1R,9S,12S,16E,18R,19R,24E,26E,28E,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-12-[(2R)-1-[(1S,3R,4R)-3-methoxy-4-propoxycyclohexyl]propan-2-yl]-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,16E,18R,19R,24E,26E,28E,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-12-[(2R)-1-[(1S,3R,4R)-3-methoxy-4-propoxycyclohexyl]propan-2-yl]-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 956.27 g/mol, XLogP of 7.61, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9S,12S,16E,18R,19R,24E,26E,28E,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-12-[(2R)-1-[(1S,3R,4R)-3-methoxy-4-propoxycyclohexyl]propan-2-yl]-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 58233810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).