(1R,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,32S,35R)-1,18-dihydroxy-30-(2-hydroxyethoxy)-19-methoxy-12-[(2R)-1-[(1S,3R,4R)-3-methoxy-4-(2-piperidin-1-ylethoxy)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

C59H94N2O14 — CID 155761723

About (1R,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,32S,35R)-1,18-dihydroxy-30-(2-hydroxyethoxy)-19-methoxy-12-[(2R)-1-[(1S,3R,4R)-3-methoxy-4-(2-piperidin-1-ylethoxy)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,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,32S,35R)-1,18-dihydroxy-30-(2-hydroxyethoxy)-19-methoxy-12-[(2R)-1-[(1S,3R,4R)-3-methoxy-4-(2-piperidin-1-ylethoxy)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 155761723) has the molecular formula C59H94N2O14 and a molecular weight of 1055.40 g/mol. Its IUPAC name is (1R,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,32S,35R)-1,18-dihydroxy-30-(2-hydroxyethoxy)-19-methoxy-12-[(2R)-1-[(1S,3R,4R)-3-methoxy-4-(2-piperidin-1-ylethoxy)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,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,32S,35R)-1,18-dihydroxy-30-(2-hydroxyethoxy)-19-methoxy-12-[(2R)-1-[(1S,3R,4R)-3-methoxy-4-(2-piperidin-1-ylethoxy)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: 155761723
• Molecular Formula: C59H94N2O14
• Molecular Weight: 1055.40 g/mol
• Exact Mass: 1054.67
• IUPAC Name: (1R,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,32S,35R)-1,18-dihydroxy-30-(2-hydroxyethoxy)-19-methoxy-12-[(2R)-1-[(1S,3R,4R)-3-methoxy-4-(2-piperidin-1-ylethoxy)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: CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=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=C\C=C(/C)C(OCCO)C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCCC3C(=O)O2)CC[C@H]1OCCN1CCCCC1
• InChI: InChI=1S/C59H94N2O14/c1-38-18-12-10-13-19-39(2)50(73-31-29-62)36-46-23-21-44(7)59(69,75-46)56(66)57(67)61-27-17-14-20-47(61)58(68)74-51(37-48(63)40(3)33-43(6)54(65)55(71-9)53(64)42(5)32-38)41(4)34-45-22-24-49(52(35-45)70-8)72-30-28-60-25-15-11-16-26-60/h10,12-13,18-19,33,38,40-42,44-47,49-52,54-55,62,65,69H,11,14-17,20-32,34-37H2,1-9H3/b13-10+,18-12-,39-19+,43-33+/t38-,40-,41-,42-,44-,45+,46+,47?,49-,50?,51+,52-,54-,55+,59-/m1/s1
• InChIKey: BQXBTYBMOGMUQA-FSMFUURKSA-N
• XLogP: 7.05
• TPSA: 207.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1055.40
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

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,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,32S,35R)-1,18-dihydroxy-30-(2-hydroxyethoxy)-19-methoxy-12-[(2R)-1-[(1S,3R,4R)-3-methoxy-4-(2-piperidin-1-ylethoxy)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,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,32S,35R)-1,18-dihydroxy-30-(2-hydroxyethoxy)-19-methoxy-12-[(2R)-1-[(1S,3R,4R)-3-methoxy-4-(2-piperidin-1-ylethoxy)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 155761723) is (1R,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,32S,35R)-1,18-dihydroxy-30-(2-hydroxyethoxy)-19-methoxy-12-[(2R)-1-[(1S,3R,4R)-3-methoxy-4-(2-piperidin-1-ylethoxy)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,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,32S,35R)-1,18-dihydroxy-30-(2-hydroxyethoxy)-19-methoxy-12-[(2R)-1-[(1S,3R,4R)-3-methoxy-4-(2-piperidin-1-ylethoxy)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,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,32S,35R)-1,18-dihydroxy-30-(2-hydroxyethoxy)-19-methoxy-12-[(2R)-1-[(1S,3R,4R)-3-methoxy-4-(2-piperidin-1-ylethoxy)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 CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=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=C\C=C(/C)C(OCCO)C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCCC3C(=O)O2)CC[C@H]1OCCN1CCCCC1.

What is the InChIKey of (1R,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,32S,35R)-1,18-dihydroxy-30-(2-hydroxyethoxy)-19-methoxy-12-[(2R)-1-[(1S,3R,4R)-3-methoxy-4-(2-piperidin-1-ylethoxy)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 BQXBTYBMOGMUQA-FSMFUURKSA-N. The full InChI is InChI=1S/C59H94N2O14/c1-38-18-12-10-13-19-39(2)50(73-31-29-62)36-46-23-21-44(7)59(69,75-46)56(66)57(67)61-27-17-14-20-47(61)58(68)74-51(37-48(63)40(3)33-43(6)54(65)55(71-9)53(64)42(5)32-38)41(4)34-45-22-24-49(52(35-45)70-8)72-30-28-60-25-15-11-16-26-60/h10,12-13,18-19,33,38,40-42,44-47,49-52,54-55,62,65,69H,11,14-17,20-32,34-37H2,1-9H3/b13-10+,18-12-,39-19+,43-33+/t38-,40-,41-,42-,44-,45+,46+,47?,49-,50?,51+,52-,54-,55+,59-/m1/s1.

What are the key properties of (1R,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,32S,35R)-1,18-dihydroxy-30-(2-hydroxyethoxy)-19-methoxy-12-[(2R)-1-[(1S,3R,4R)-3-methoxy-4-(2-piperidin-1-ylethoxy)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,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,32S,35R)-1,18-dihydroxy-30-(2-hydroxyethoxy)-19-methoxy-12-[(2R)-1-[(1S,3R,4R)-3-methoxy-4-(2-piperidin-1-ylethoxy)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 1055.40 g/mol, XLogP of 7.05, 12 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,32S,35R)-1,18-dihydroxy-30-(2-hydroxyethoxy)-19-methoxy-12-[(2R)-1-[(1S,3R,4R)-3-methoxy-4-(2-piperidin-1-ylethoxy)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 155761723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).