(1R,9S,12S,15R,16E,19R,21R,23S,24E,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-12-[(2S)-1-[3-methoxy-4-(oxolan-3-yloxy)cyclohexyl]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

C55H85NO14 — CID 173381843

About (1R,9S,12S,15R,16E,19R,21R,23S,24E,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-12-[(2S)-1-[3-methoxy-4-(oxolan-3-yloxy)cyclohexyl]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,15R,16E,19R,21R,23S,24E,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-12-[(2S)-1-[3-methoxy-4-(oxolan-3-yloxy)cyclohexyl]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 173381843) has the molecular formula C55H85NO14 and a molecular weight of 984.28 g/mol. Its IUPAC name is (1R,9S,12S,15R,16E,19R,21R,23S,24E,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-12-[(2S)-1-[3-methoxy-4-(oxolan-3-yloxy)cyclohexyl]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,15R,16E,19R,21R,23S,24E,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-12-[(2S)-1-[3-methoxy-4-(oxolan-3-yloxy)cyclohexyl]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: 173381843
• Molecular Formula: C55H85NO14
• Molecular Weight: 984.28 g/mol
• Exact Mass: 983.60
• IUPAC Name: (1R,9S,12S,15R,16E,19R,21R,23S,24E,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-12-[(2S)-1-[3-methoxy-4-(oxolan-3-yloxy)cyclohexyl]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: COC1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@@H](C)CC2CCC(OC3CCOC3)C(OC)C2)CC(=O)[C@H](C)/C=C(/C)C(O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=CC=C1C
• InChI: InChI=1S/C55H85NO14/c1-33-16-12-11-13-17-34(2)46(64-8)30-41-21-19-39(7)55(63,70-41)52(60)53(61)56-24-15-14-18-43(56)54(62)69-47(31-44(57)35(3)27-38(6)50(59)51(66-10)49(58)37(5)26-33)36(4)28-40-20-22-45(48(29-40)65-9)68-42-23-25-67-32-42/h11-13,16-17,27,33,35-37,39-43,45-48,50-51,59,63H,14-15,18-26,28-32H2,1-10H3/b13-11?,16-12+,34-17?,38-27-/t33-,35-,36+,37-,39-,40?,41+,42?,43+,45?,46?,47+,48?,50?,51+,55-/m1/s1
• InChIKey: GWSDPVYHAUTRDK-YXZRBLEESA-N
• XLogP: 6.99
• TPSA: 193.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	984.28
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

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,19R,21R,23S,24E,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-12-[(2S)-1-[3-methoxy-4-(oxolan-3-yloxy)cyclohexyl]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,15R,16E,19R,21R,23S,24E,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-12-[(2S)-1-[3-methoxy-4-(oxolan-3-yloxy)cyclohexyl]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 173381843) is (1R,9S,12S,15R,16E,19R,21R,23S,24E,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-12-[(2S)-1-[3-methoxy-4-(oxolan-3-yloxy)cyclohexyl]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,15R,16E,19R,21R,23S,24E,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-12-[(2S)-1-[3-methoxy-4-(oxolan-3-yloxy)cyclohexyl]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,15R,16E,19R,21R,23S,24E,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-12-[(2S)-1-[3-methoxy-4-(oxolan-3-yloxy)cyclohexyl]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 COC1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@@H](C)CC2CCC(OC3CCOC3)C(OC)C2)CC(=O)[C@H](C)/C=C(/C)C(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,19R,21R,23S,24E,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-12-[(2S)-1-[3-methoxy-4-(oxolan-3-yloxy)cyclohexyl]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 GWSDPVYHAUTRDK-YXZRBLEESA-N. The full InChI is InChI=1S/C55H85NO14/c1-33-16-12-11-13-17-34(2)46(64-8)30-41-21-19-39(7)55(63,70-41)52(60)53(61)56-24-15-14-18-43(56)54(62)69-47(31-44(57)35(3)27-38(6)50(59)51(66-10)49(58)37(5)26-33)36(4)28-40-20-22-45(48(29-40)65-9)68-42-23-25-67-32-42/h11-13,16-17,27,33,35-37,39-43,45-48,50-51,59,63H,14-15,18-26,28-32H2,1-10H3/b13-11?,16-12+,34-17?,38-27-/t33-,35-,36+,37-,39-,40?,41+,42?,43+,45?,46?,47+,48?,50?,51+,55-/m1/s1.

What are the key properties of (1R,9S,12S,15R,16E,19R,21R,23S,24E,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-12-[(2S)-1-[3-methoxy-4-(oxolan-3-yloxy)cyclohexyl]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,15R,16E,19R,21R,23S,24E,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-12-[(2S)-1-[3-methoxy-4-(oxolan-3-yloxy)cyclohexyl]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 984.28 g/mol, XLogP of 6.99, 8 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9S,12S,15R,16E,19R,21R,23S,24E,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-12-[(2S)-1-[3-methoxy-4-(oxolan-3-yloxy)cyclohexyl]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 173381843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).