(1R,15S,16S,17Z,19S,20R,22R,24S,25Z,27Z,29Z,31R,36R)-12-[(2R)-1-[(3R,4R)-3,4-dihydroxycyclohexyl]propan-2-yl]-1,19,21-trihydroxy-20,31-dimethoxy-15,16,18,22,24,30,36-heptamethyl-11,37-dioxa-4-azatricyclo[31.3.1.04,9]heptatriaconta-17,25,27,29-tetraene-2,3,10,14-tetrone

C52H83NO13 — CID 23375899

About (1R,15S,16S,17Z,19S,20R,22R,24S,25Z,27Z,29Z,31R,36R)-12-[(2R)-1-[(3R,4R)-3,4-dihydroxycyclohexyl]propan-2-yl]-1,19,21-trihydroxy-20,31-dimethoxy-15,16,18,22,24,30,36-heptamethyl-11,37-dioxa-4-azatricyclo[31.3.1.04,9]heptatriaconta-17,25,27,29-tetraene-2,3,10,14-tetrone

(1R,15S,16S,17Z,19S,20R,22R,24S,25Z,27Z,29Z,31R,36R)-12-[(2R)-1-[(3R,4R)-3,4-dihydroxycyclohexyl]propan-2-yl]-1,19,21-trihydroxy-20,31-dimethoxy-15,16,18,22,24,30,36-heptamethyl-11,37-dioxa-4-azatricyclo[31.3.1.04,9]heptatriaconta-17,25,27,29-tetraene-2,3,10,14-tetrone (PubChem CID 23375899) has the molecular formula C52H83NO13 and a molecular weight of 930.23 g/mol. Its IUPAC name is (1R,15S,16S,17Z,19S,20R,22R,24S,25Z,27Z,29Z,31R,36R)-12-[(2R)-1-[(3R,4R)-3,4-dihydroxycyclohexyl]propan-2-yl]-1,19,21-trihydroxy-20,31-dimethoxy-15,16,18,22,24,30,36-heptamethyl-11,37-dioxa-4-azatricyclo[31.3.1.04,9]heptatriaconta-17,25,27,29-tetraene-2,3,10,14-tetrone.

Molecular Properties

• Compound Name: (1R,15S,16S,17Z,19S,20R,22R,24S,25Z,27Z,29Z,31R,36R)-12-[(2R)-1-[(3R,4R)-3,4-dihydroxycyclohexyl]propan-2-yl]-1,19,21-trihydroxy-20,31-dimethoxy-15,16,18,22,24,30,36-heptamethyl-11,37-dioxa-4-azatricyclo[31.3.1.04,9]heptatriaconta-17,25,27,29-tetraene-2,3,10,14-tetrone
• PubChem CID: 23375899
• Molecular Formula: C52H83NO13
• Molecular Weight: 930.23 g/mol
• Exact Mass: 929.59
• IUPAC Name: (1R,15S,16S,17Z,19S,20R,22R,24S,25Z,27Z,29Z,31R,36R)-12-[(2R)-1-[(3R,4R)-3,4-dihydroxycyclohexyl]propan-2-yl]-1,19,21-trihydroxy-20,31-dimethoxy-15,16,18,22,24,30,36-heptamethyl-11,37-dioxa-4-azatricyclo[31.3.1.04,9]heptatriaconta-17,25,27,29-tetraene-2,3,10,14-tetrone
• SMILES: CO[C@@H]1C(O)[C@H](C)C[C@H](C)/C=C\C=C/C=C(/C)[C@H](OC)CC2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCCC2C(=O)OC([C@H](C)CC2CC[C@@H](O)[C@H](O)C2)CC(=O)[C@@H](C)[C@@H](C)/C=C(/C)[C@@H]1O
• InChI: InChI=1S/C52H83NO13/c1-30-16-12-11-13-17-31(2)44(63-9)28-39-21-19-36(7)52(62,66-39)49(59)50(60)53-23-15-14-18-40(53)51(61)65-45(33(4)26-38-20-22-41(54)43(56)27-38)29-42(55)37(8)32(3)25-35(6)47(58)48(64-10)46(57)34(5)24-30/h11-13,16-17,25,30,32-34,36-41,43-48,54,56-58,62H,14-15,18-24,26-29H2,1-10H3/b13-11-,16-12-,31-17-,35-25-/t30-,32+,33-,34-,36-,37+,38?,39?,40?,41-,43-,44-,45?,46?,47+,48-,52-/m1/s1
• InChIKey: ASLDLQFUDIHHJK-LMQNZVLVSA-N
• XLogP: 5.95
• TPSA: 209.59 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 5
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	930.23
LogP ≤ 5	5.95
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,15S,16S,17Z,19S,20R,22R,24S,25Z,27Z,29Z,31R,36R)-12-[(2R)-1-[(3R,4R)-3,4-dihydroxycyclohexyl]propan-2-yl]-1,19,21-trihydroxy-20,31-dimethoxy-15,16,18,22,24,30,36-heptamethyl-11,37-dioxa-4-azatricyclo[31.3.1.04,9]heptatriaconta-17,25,27,29-tetraene-2,3,10,14-tetrone?

The IUPAC name of (1R,15S,16S,17Z,19S,20R,22R,24S,25Z,27Z,29Z,31R,36R)-12-[(2R)-1-[(3R,4R)-3,4-dihydroxycyclohexyl]propan-2-yl]-1,19,21-trihydroxy-20,31-dimethoxy-15,16,18,22,24,30,36-heptamethyl-11,37-dioxa-4-azatricyclo[31.3.1.04,9]heptatriaconta-17,25,27,29-tetraene-2,3,10,14-tetrone (CID 23375899) is (1R,15S,16S,17Z,19S,20R,22R,24S,25Z,27Z,29Z,31R,36R)-12-[(2R)-1-[(3R,4R)-3,4-dihydroxycyclohexyl]propan-2-yl]-1,19,21-trihydroxy-20,31-dimethoxy-15,16,18,22,24,30,36-heptamethyl-11,37-dioxa-4-azatricyclo[31.3.1.04,9]heptatriaconta-17,25,27,29-tetraene-2,3,10,14-tetrone.

What is the SMILES notation for (1R,15S,16S,17Z,19S,20R,22R,24S,25Z,27Z,29Z,31R,36R)-12-[(2R)-1-[(3R,4R)-3,4-dihydroxycyclohexyl]propan-2-yl]-1,19,21-trihydroxy-20,31-dimethoxy-15,16,18,22,24,30,36-heptamethyl-11,37-dioxa-4-azatricyclo[31.3.1.04,9]heptatriaconta-17,25,27,29-tetraene-2,3,10,14-tetrone?

The canonical SMILES for (1R,15S,16S,17Z,19S,20R,22R,24S,25Z,27Z,29Z,31R,36R)-12-[(2R)-1-[(3R,4R)-3,4-dihydroxycyclohexyl]propan-2-yl]-1,19,21-trihydroxy-20,31-dimethoxy-15,16,18,22,24,30,36-heptamethyl-11,37-dioxa-4-azatricyclo[31.3.1.04,9]heptatriaconta-17,25,27,29-tetraene-2,3,10,14-tetrone is CO[C@@H]1C(O)[C@H](C)C[C@H](C)/C=C\C=C/C=C(/C)[C@H](OC)CC2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCCC2C(=O)OC([C@H](C)CC2CC[C@@H](O)[C@H](O)C2)CC(=O)[C@@H](C)[C@@H](C)/C=C(/C)[C@@H]1O.

What is the InChIKey of (1R,15S,16S,17Z,19S,20R,22R,24S,25Z,27Z,29Z,31R,36R)-12-[(2R)-1-[(3R,4R)-3,4-dihydroxycyclohexyl]propan-2-yl]-1,19,21-trihydroxy-20,31-dimethoxy-15,16,18,22,24,30,36-heptamethyl-11,37-dioxa-4-azatricyclo[31.3.1.04,9]heptatriaconta-17,25,27,29-tetraene-2,3,10,14-tetrone?

The InChIKey is ASLDLQFUDIHHJK-LMQNZVLVSA-N. The full InChI is InChI=1S/C52H83NO13/c1-30-16-12-11-13-17-31(2)44(63-9)28-39-21-19-36(7)52(62,66-39)49(59)50(60)53-23-15-14-18-40(53)51(61)65-45(33(4)26-38-20-22-41(54)43(56)27-38)29-42(55)37(8)32(3)25-35(6)47(58)48(64-10)46(57)34(5)24-30/h11-13,16-17,25,30,32-34,36-41,43-48,54,56-58,62H,14-15,18-24,26-29H2,1-10H3/b13-11-,16-12-,31-17-,35-25-/t30-,32+,33-,34-,36-,37+,38?,39?,40?,41-,43-,44-,45?,46?,47+,48-,52-/m1/s1.

What are the key properties of (1R,15S,16S,17Z,19S,20R,22R,24S,25Z,27Z,29Z,31R,36R)-12-[(2R)-1-[(3R,4R)-3,4-dihydroxycyclohexyl]propan-2-yl]-1,19,21-trihydroxy-20,31-dimethoxy-15,16,18,22,24,30,36-heptamethyl-11,37-dioxa-4-azatricyclo[31.3.1.04,9]heptatriaconta-17,25,27,29-tetraene-2,3,10,14-tetrone?

(1R,15S,16S,17Z,19S,20R,22R,24S,25Z,27Z,29Z,31R,36R)-12-[(2R)-1-[(3R,4R)-3,4-dihydroxycyclohexyl]propan-2-yl]-1,19,21-trihydroxy-20,31-dimethoxy-15,16,18,22,24,30,36-heptamethyl-11,37-dioxa-4-azatricyclo[31.3.1.04,9]heptatriaconta-17,25,27,29-tetraene-2,3,10,14-tetrone has a molecular weight of 930.23 g/mol, XLogP of 5.95, 5 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,15S,16S,17Z,19S,20R,22R,24S,25Z,27Z,29Z,31R,36R)-12-[(2R)-1-[(3R,4R)-3,4-dihydroxycyclohexyl]propan-2-yl]-1,19,21-trihydroxy-20,31-dimethoxy-15,16,18,22,24,30,36-heptamethyl-11,37-dioxa-4-azatricyclo[31.3.1.04,9]heptatriaconta-17,25,27,29-tetraene-2,3,10,14-tetrone is sourced from PubChem (CID 23375899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).