(1R,8S,11S,14R,15E,17R,18R,20R,22S,23E,25E,27E,29S,31S,34R)-11-[(2R)-1-[(3S,4S)-3,4-dihydroxycyclohexyl]propan-2-yl]-1,17,18-trihydroxy-29-methoxy-14,16,20,22,28,34-hexamethyl-10,35-dioxa-4-azatricyclo[29.3.1.04,8]pentatriaconta-15,23,25,27-tetraene-2,3,9,13,19-pentone

C48H73NO13 — CID 10463347

About (1R,8S,11S,14R,15E,17R,18R,20R,22S,23E,25E,27E,29S,31S,34R)-11-[(2R)-1-[(3S,4S)-3,4-dihydroxycyclohexyl]propan-2-yl]-1,17,18-trihydroxy-29-methoxy-14,16,20,22,28,34-hexamethyl-10,35-dioxa-4-azatricyclo[29.3.1.04,8]pentatriaconta-15,23,25,27-tetraene-2,3,9,13,19-pentone

(1R,8S,11S,14R,15E,17R,18R,20R,22S,23E,25E,27E,29S,31S,34R)-11-[(2R)-1-[(3S,4S)-3,4-dihydroxycyclohexyl]propan-2-yl]-1,17,18-trihydroxy-29-methoxy-14,16,20,22,28,34-hexamethyl-10,35-dioxa-4-azatricyclo[29.3.1.04,8]pentatriaconta-15,23,25,27-tetraene-2,3,9,13,19-pentone (PubChem CID 10463347) has the molecular formula C48H73NO13 and a molecular weight of 872.11 g/mol. Its IUPAC name is (1R,8S,11S,14R,15E,17R,18R,20R,22S,23E,25E,27E,29S,31S,34R)-11-[(2R)-1-[(3S,4S)-3,4-dihydroxycyclohexyl]propan-2-yl]-1,17,18-trihydroxy-29-methoxy-14,16,20,22,28,34-hexamethyl-10,35-dioxa-4-azatricyclo[29.3.1.04,8]pentatriaconta-15,23,25,27-tetraene-2,3,9,13,19-pentone.

Molecular Properties

• Compound Name: (1R,8S,11S,14R,15E,17R,18R,20R,22S,23E,25E,27E,29S,31S,34R)-11-[(2R)-1-[(3S,4S)-3,4-dihydroxycyclohexyl]propan-2-yl]-1,17,18-trihydroxy-29-methoxy-14,16,20,22,28,34-hexamethyl-10,35-dioxa-4-azatricyclo[29.3.1.04,8]pentatriaconta-15,23,25,27-tetraene-2,3,9,13,19-pentone
• PubChem CID: 10463347
• Molecular Formula: C48H73NO13
• Molecular Weight: 872.11 g/mol
• Exact Mass: 871.51
• IUPAC Name: (1R,8S,11S,14R,15E,17R,18R,20R,22S,23E,25E,27E,29S,31S,34R)-11-[(2R)-1-[(3S,4S)-3,4-dihydroxycyclohexyl]propan-2-yl]-1,17,18-trihydroxy-29-methoxy-14,16,20,22,28,34-hexamethyl-10,35-dioxa-4-azatricyclo[29.3.1.04,8]pentatriaconta-15,23,25,27-tetraene-2,3,9,13,19-pentone
• SMILES: CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCC[C@H]2C(=O)O[C@H]([C@H](C)CC2CC[C@H](O)[C@@H](O)C2)CC(=O)[C@H](C)/C=C(/C)[C@@H](O)[C@@H](O)C(=O)[C@H](C)C[C@H](C)/C=C\C=C\C=C\1C
• InChI: InChI=1S/C48H73NO13/c1-27-13-10-9-11-14-28(2)40(60-8)25-35-18-16-33(7)48(59,62-35)45(56)46(57)49-20-12-15-36(49)47(58)61-41(30(4)23-34-17-19-37(50)39(52)24-34)26-38(51)29(3)22-32(6)43(54)44(55)42(53)31(5)21-27/h9-11,13-14,22,27,29-31,33-37,39-41,43-44,50,52,54-55,59H,12,15-21,23-26H2,1-8H3/b11-9+,13-10-,28-14+,32-22-/t27-,29-,30-,31-,33-,34?,35+,36+,37+,39+,40+,41+,43-,44+,48-/m1/s1
• InChIKey: XELKOKVWNHNKRB-MISJYJAQSA-N
• XLogP: 4.48
• TPSA: 217.43 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 4
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	872.11
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	5
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,8S,11S,14R,15E,17R,18R,20R,22S,23E,25E,27E,29S,31S,34R)-11-[(2R)-1-[(3S,4S)-3,4-dihydroxycyclohexyl]propan-2-yl]-1,17,18-trihydroxy-29-methoxy-14,16,20,22,28,34-hexamethyl-10,35-dioxa-4-azatricyclo[29.3.1.04,8]pentatriaconta-15,23,25,27-tetraene-2,3,9,13,19-pentone?

The IUPAC name of (1R,8S,11S,14R,15E,17R,18R,20R,22S,23E,25E,27E,29S,31S,34R)-11-[(2R)-1-[(3S,4S)-3,4-dihydroxycyclohexyl]propan-2-yl]-1,17,18-trihydroxy-29-methoxy-14,16,20,22,28,34-hexamethyl-10,35-dioxa-4-azatricyclo[29.3.1.04,8]pentatriaconta-15,23,25,27-tetraene-2,3,9,13,19-pentone (CID 10463347) is (1R,8S,11S,14R,15E,17R,18R,20R,22S,23E,25E,27E,29S,31S,34R)-11-[(2R)-1-[(3S,4S)-3,4-dihydroxycyclohexyl]propan-2-yl]-1,17,18-trihydroxy-29-methoxy-14,16,20,22,28,34-hexamethyl-10,35-dioxa-4-azatricyclo[29.3.1.04,8]pentatriaconta-15,23,25,27-tetraene-2,3,9,13,19-pentone.

What is the SMILES notation for (1R,8S,11S,14R,15E,17R,18R,20R,22S,23E,25E,27E,29S,31S,34R)-11-[(2R)-1-[(3S,4S)-3,4-dihydroxycyclohexyl]propan-2-yl]-1,17,18-trihydroxy-29-methoxy-14,16,20,22,28,34-hexamethyl-10,35-dioxa-4-azatricyclo[29.3.1.04,8]pentatriaconta-15,23,25,27-tetraene-2,3,9,13,19-pentone?

The canonical SMILES for (1R,8S,11S,14R,15E,17R,18R,20R,22S,23E,25E,27E,29S,31S,34R)-11-[(2R)-1-[(3S,4S)-3,4-dihydroxycyclohexyl]propan-2-yl]-1,17,18-trihydroxy-29-methoxy-14,16,20,22,28,34-hexamethyl-10,35-dioxa-4-azatricyclo[29.3.1.04,8]pentatriaconta-15,23,25,27-tetraene-2,3,9,13,19-pentone is CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCC[C@H]2C(=O)O[C@H]([C@H](C)CC2CC[C@H](O)[C@@H](O)C2)CC(=O)[C@H](C)/C=C(/C)[C@@H](O)[C@@H](O)C(=O)[C@H](C)C[C@H](C)/C=C\C=C\C=C\1C.

What is the InChIKey of (1R,8S,11S,14R,15E,17R,18R,20R,22S,23E,25E,27E,29S,31S,34R)-11-[(2R)-1-[(3S,4S)-3,4-dihydroxycyclohexyl]propan-2-yl]-1,17,18-trihydroxy-29-methoxy-14,16,20,22,28,34-hexamethyl-10,35-dioxa-4-azatricyclo[29.3.1.04,8]pentatriaconta-15,23,25,27-tetraene-2,3,9,13,19-pentone?

The InChIKey is XELKOKVWNHNKRB-MISJYJAQSA-N. The full InChI is InChI=1S/C48H73NO13/c1-27-13-10-9-11-14-28(2)40(60-8)25-35-18-16-33(7)48(59,62-35)45(56)46(57)49-20-12-15-36(49)47(58)61-41(30(4)23-34-17-19-37(50)39(52)24-34)26-38(51)29(3)22-32(6)43(54)44(55)42(53)31(5)21-27/h9-11,13-14,22,27,29-31,33-37,39-41,43-44,50,52,54-55,59H,12,15-21,23-26H2,1-8H3/b11-9+,13-10-,28-14+,32-22-/t27-,29-,30-,31-,33-,34?,35+,36+,37+,39+,40+,41+,43-,44+,48-/m1/s1.

What are the key properties of (1R,8S,11S,14R,15E,17R,18R,20R,22S,23E,25E,27E,29S,31S,34R)-11-[(2R)-1-[(3S,4S)-3,4-dihydroxycyclohexyl]propan-2-yl]-1,17,18-trihydroxy-29-methoxy-14,16,20,22,28,34-hexamethyl-10,35-dioxa-4-azatricyclo[29.3.1.04,8]pentatriaconta-15,23,25,27-tetraene-2,3,9,13,19-pentone?

(1R,8S,11S,14R,15E,17R,18R,20R,22S,23E,25E,27E,29S,31S,34R)-11-[(2R)-1-[(3S,4S)-3,4-dihydroxycyclohexyl]propan-2-yl]-1,17,18-trihydroxy-29-methoxy-14,16,20,22,28,34-hexamethyl-10,35-dioxa-4-azatricyclo[29.3.1.04,8]pentatriaconta-15,23,25,27-tetraene-2,3,9,13,19-pentone has a molecular weight of 872.11 g/mol, XLogP of 4.48, 4 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,8S,11S,14R,15E,17R,18R,20R,22S,23E,25E,27E,29S,31S,34R)-11-[(2R)-1-[(3S,4S)-3,4-dihydroxycyclohexyl]propan-2-yl]-1,17,18-trihydroxy-29-methoxy-14,16,20,22,28,34-hexamethyl-10,35-dioxa-4-azatricyclo[29.3.1.04,8]pentatriaconta-15,23,25,27-tetraene-2,3,9,13,19-pentone is sourced from PubChem (CID 10463347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).