(1R,9S,14R,17R,20S,21E,23E,27S,29S,32R)-1,14-dihydroxy-12-[(2R)-1-(4-hydroxycyclohexyl)propan-2-yl]-27-methoxy-17,20,26,32-tetramethyl-11,33-dioxa-4-azatricyclo[27.3.1.04,9]tritriaconta-21,23,25-triene-2,3,10,16-tetrone

C44H69NO10 — CID 148582013

About (1R,9S,14R,17R,20S,21E,23E,27S,29S,32R)-1,14-dihydroxy-12-[(2R)-1-(4-hydroxycyclohexyl)propan-2-yl]-27-methoxy-17,20,26,32-tetramethyl-11,33-dioxa-4-azatricyclo[27.3.1.04,9]tritriaconta-21,23,25-triene-2,3,10,16-tetrone

(1R,9S,14R,17R,20S,21E,23E,27S,29S,32R)-1,14-dihydroxy-12-[(2R)-1-(4-hydroxycyclohexyl)propan-2-yl]-27-methoxy-17,20,26,32-tetramethyl-11,33-dioxa-4-azatricyclo[27.3.1.04,9]tritriaconta-21,23,25-triene-2,3,10,16-tetrone (PubChem CID 148582013) has the molecular formula C44H69NO10 and a molecular weight of 772.03 g/mol. Its IUPAC name is (1R,9S,14R,17R,20S,21E,23E,27S,29S,32R)-1,14-dihydroxy-12-[(2R)-1-(4-hydroxycyclohexyl)propan-2-yl]-27-methoxy-17,20,26,32-tetramethyl-11,33-dioxa-4-azatricyclo[27.3.1.04,9]tritriaconta-21,23,25-triene-2,3,10,16-tetrone.

Molecular Properties

• Compound Name: (1R,9S,14R,17R,20S,21E,23E,27S,29S,32R)-1,14-dihydroxy-12-[(2R)-1-(4-hydroxycyclohexyl)propan-2-yl]-27-methoxy-17,20,26,32-tetramethyl-11,33-dioxa-4-azatricyclo[27.3.1.04,9]tritriaconta-21,23,25-triene-2,3,10,16-tetrone
• PubChem CID: 148582013
• Molecular Formula: C44H69NO10
• Molecular Weight: 772.03 g/mol
• Exact Mass: 771.49
• IUPAC Name: (1R,9S,14R,17R,20S,21E,23E,27S,29S,32R)-1,14-dihydroxy-12-[(2R)-1-(4-hydroxycyclohexyl)propan-2-yl]-27-methoxy-17,20,26,32-tetramethyl-11,33-dioxa-4-azatricyclo[27.3.1.04,9]tritriaconta-21,23,25-triene-2,3,10,16-tetrone
• SMILES: CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)OC([C@H](C)CC2CCC(O)CC2)C[C@@H](O)CC(=O)[C@H](C)CC[C@H](C)/C=C\C=C\C=C1C
• InChI: InChI=1S/C44H69NO10/c1-28-12-8-7-9-13-30(3)39(53-6)27-36-22-17-32(5)44(52,55-36)41(49)42(50)45-23-11-10-14-37(45)43(51)54-40(26-35(47)25-38(48)29(2)16-15-28)31(4)24-33-18-20-34(46)21-19-33/h7-9,12-13,28-29,31-37,39-40,46-47,52H,10-11,14-27H2,1-6H3/b9-7+,12-8-,30-13?/t28-,29-,31-,32-,33?,34?,35+,36+,37+,39+,40?,44-/m1/s1
• InChIKey: MYXQCLORDHVNBG-QXKIQGOMSA-N
• XLogP: 6.17
• TPSA: 159.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.03
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,9S,14R,17R,20S,21E,23E,27S,29S,32R)-1,14-dihydroxy-12-[(2R)-1-(4-hydroxycyclohexyl)propan-2-yl]-27-methoxy-17,20,26,32-tetramethyl-11,33-dioxa-4-azatricyclo[27.3.1.04,9]tritriaconta-21,23,25-triene-2,3,10,16-tetrone?

The IUPAC name of (1R,9S,14R,17R,20S,21E,23E,27S,29S,32R)-1,14-dihydroxy-12-[(2R)-1-(4-hydroxycyclohexyl)propan-2-yl]-27-methoxy-17,20,26,32-tetramethyl-11,33-dioxa-4-azatricyclo[27.3.1.04,9]tritriaconta-21,23,25-triene-2,3,10,16-tetrone (CID 148582013) is (1R,9S,14R,17R,20S,21E,23E,27S,29S,32R)-1,14-dihydroxy-12-[(2R)-1-(4-hydroxycyclohexyl)propan-2-yl]-27-methoxy-17,20,26,32-tetramethyl-11,33-dioxa-4-azatricyclo[27.3.1.04,9]tritriaconta-21,23,25-triene-2,3,10,16-tetrone.

What is the SMILES notation for (1R,9S,14R,17R,20S,21E,23E,27S,29S,32R)-1,14-dihydroxy-12-[(2R)-1-(4-hydroxycyclohexyl)propan-2-yl]-27-methoxy-17,20,26,32-tetramethyl-11,33-dioxa-4-azatricyclo[27.3.1.04,9]tritriaconta-21,23,25-triene-2,3,10,16-tetrone?

The canonical SMILES for (1R,9S,14R,17R,20S,21E,23E,27S,29S,32R)-1,14-dihydroxy-12-[(2R)-1-(4-hydroxycyclohexyl)propan-2-yl]-27-methoxy-17,20,26,32-tetramethyl-11,33-dioxa-4-azatricyclo[27.3.1.04,9]tritriaconta-21,23,25-triene-2,3,10,16-tetrone is CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)OC([C@H](C)CC2CCC(O)CC2)C[C@@H](O)CC(=O)[C@H](C)CC[C@H](C)/C=C\C=C\C=C1C.

What is the InChIKey of (1R,9S,14R,17R,20S,21E,23E,27S,29S,32R)-1,14-dihydroxy-12-[(2R)-1-(4-hydroxycyclohexyl)propan-2-yl]-27-methoxy-17,20,26,32-tetramethyl-11,33-dioxa-4-azatricyclo[27.3.1.04,9]tritriaconta-21,23,25-triene-2,3,10,16-tetrone?

The InChIKey is MYXQCLORDHVNBG-QXKIQGOMSA-N. The full InChI is InChI=1S/C44H69NO10/c1-28-12-8-7-9-13-30(3)39(53-6)27-36-22-17-32(5)44(52,55-36)41(49)42(50)45-23-11-10-14-37(45)43(51)54-40(26-35(47)25-38(48)29(2)16-15-28)31(4)24-33-18-20-34(46)21-19-33/h7-9,12-13,28-29,31-37,39-40,46-47,52H,10-11,14-27H2,1-6H3/b9-7+,12-8-,30-13?/t28-,29-,31-,32-,33?,34?,35+,36+,37+,39+,40?,44-/m1/s1.

What are the key properties of (1R,9S,14R,17R,20S,21E,23E,27S,29S,32R)-1,14-dihydroxy-12-[(2R)-1-(4-hydroxycyclohexyl)propan-2-yl]-27-methoxy-17,20,26,32-tetramethyl-11,33-dioxa-4-azatricyclo[27.3.1.04,9]tritriaconta-21,23,25-triene-2,3,10,16-tetrone?

(1R,9S,14R,17R,20S,21E,23E,27S,29S,32R)-1,14-dihydroxy-12-[(2R)-1-(4-hydroxycyclohexyl)propan-2-yl]-27-methoxy-17,20,26,32-tetramethyl-11,33-dioxa-4-azatricyclo[27.3.1.04,9]tritriaconta-21,23,25-triene-2,3,10,16-tetrone has a molecular weight of 772.03 g/mol, XLogP of 6.17, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9S,14R,17R,20S,21E,23E,27S,29S,32R)-1,14-dihydroxy-12-[(2R)-1-(4-hydroxycyclohexyl)propan-2-yl]-27-methoxy-17,20,26,32-tetramethyl-11,33-dioxa-4-azatricyclo[27.3.1.04,9]tritriaconta-21,23,25-triene-2,3,10,16-tetrone is sourced from PubChem (CID 148582013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).