(1R,9S,12S,15R,16E,18R,19R,21R,24S,25E,27E,29E,31S,33S,36R)-1-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,31-dimethoxy-15,17,21,24,30,36-hexamethyl-18-trimethylsilyloxy-11,37-dioxa-4-azatricyclo[31.3.1.04,9]heptatriaconta-16,25,27,29-tetraene-2,3,10,14,20-pentone

C55H89NO13Si — CID 58765988

About (1R,9S,12S,15R,16E,18R,19R,21R,24S,25E,27E,29E,31S,33S,36R)-1-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,31-dimethoxy-15,17,21,24,30,36-hexamethyl-18-trimethylsilyloxy-11,37-dioxa-4-azatricyclo[31.3.1.04,9]heptatriaconta-16,25,27,29-tetraene-2,3,10,14,20-pentone

(1R,9S,12S,15R,16E,18R,19R,21R,24S,25E,27E,29E,31S,33S,36R)-1-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,31-dimethoxy-15,17,21,24,30,36-hexamethyl-18-trimethylsilyloxy-11,37-dioxa-4-azatricyclo[31.3.1.04,9]heptatriaconta-16,25,27,29-tetraene-2,3,10,14,20-pentone (PubChem CID 58765988) has the molecular formula C55H89NO13Si and a molecular weight of 1000.40 g/mol. Its IUPAC name is (1R,9S,12S,15R,16E,18R,19R,21R,24S,25E,27E,29E,31S,33S,36R)-1-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,31-dimethoxy-15,17,21,24,30,36-hexamethyl-18-trimethylsilyloxy-11,37-dioxa-4-azatricyclo[31.3.1.04,9]heptatriaconta-16,25,27,29-tetraene-2,3,10,14,20-pentone.

Molecular Properties

• Compound Name: (1R,9S,12S,15R,16E,18R,19R,21R,24S,25E,27E,29E,31S,33S,36R)-1-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,31-dimethoxy-15,17,21,24,30,36-hexamethyl-18-trimethylsilyloxy-11,37-dioxa-4-azatricyclo[31.3.1.04,9]heptatriaconta-16,25,27,29-tetraene-2,3,10,14,20-pentone
• PubChem CID: 58765988
• Molecular Formula: C55H89NO13Si
• Molecular Weight: 1000.40 g/mol
• Exact Mass: 999.61
• IUPAC Name: (1R,9S,12S,15R,16E,18R,19R,21R,24S,25E,27E,29E,31S,33S,36R)-1-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,31-dimethoxy-15,17,21,24,30,36-hexamethyl-18-trimethylsilyloxy-11,37-dioxa-4-azatricyclo[31.3.1.04,9]heptatriaconta-16,25,27,29-tetraene-2,3,10,14,20-pentone
• SMILES: CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(/C)[C@@H](O[Si](C)(C)C)[C@@H](OC)C(=O)[C@H](C)CC[C@H](C)/C=C\C=C/C=C\1C
• InChI: InChI=1S/C55H89NO13Si/c1-34-19-15-14-16-20-35(2)46(64-8)32-42-26-24-40(7)55(63,68-42)52(60)53(61)56-28-18-17-21-43(56)54(62)67-47(38(5)30-41-25-27-44(57)48(31-41)65-9)33-45(58)37(4)29-39(6)50(69-70(11,12)13)51(66-10)49(59)36(3)23-22-34/h14-16,19-20,29,34,36-38,40-44,46-48,50-51,57,63H,17-18,21-28,30-33H2,1-13H3/b16-14-,19-15-,35-20-,39-29-/t34-,36-,37-,38-,40-,41+,42+,43+,44-,46+,47+,48-,50-,51+,55-/m1/s1
• InChIKey: NJIKBASCKBFCGO-ASGJHGKYSA-N
• XLogP: 8.43
• TPSA: 184.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1000.40
LogP ≤ 5	8.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,9S,12S,15R,16E,18R,19R,21R,24S,25E,27E,29E,31S,33S,36R)-1-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,31-dimethoxy-15,17,21,24,30,36-hexamethyl-18-trimethylsilyloxy-11,37-dioxa-4-azatricyclo[31.3.1.04,9]heptatriaconta-16,25,27,29-tetraene-2,3,10,14,20-pentone?

The IUPAC name of (1R,9S,12S,15R,16E,18R,19R,21R,24S,25E,27E,29E,31S,33S,36R)-1-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,31-dimethoxy-15,17,21,24,30,36-hexamethyl-18-trimethylsilyloxy-11,37-dioxa-4-azatricyclo[31.3.1.04,9]heptatriaconta-16,25,27,29-tetraene-2,3,10,14,20-pentone (CID 58765988) is (1R,9S,12S,15R,16E,18R,19R,21R,24S,25E,27E,29E,31S,33S,36R)-1-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,31-dimethoxy-15,17,21,24,30,36-hexamethyl-18-trimethylsilyloxy-11,37-dioxa-4-azatricyclo[31.3.1.04,9]heptatriaconta-16,25,27,29-tetraene-2,3,10,14,20-pentone.

What is the SMILES notation for (1R,9S,12S,15R,16E,18R,19R,21R,24S,25E,27E,29E,31S,33S,36R)-1-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,31-dimethoxy-15,17,21,24,30,36-hexamethyl-18-trimethylsilyloxy-11,37-dioxa-4-azatricyclo[31.3.1.04,9]heptatriaconta-16,25,27,29-tetraene-2,3,10,14,20-pentone?

The canonical SMILES for (1R,9S,12S,15R,16E,18R,19R,21R,24S,25E,27E,29E,31S,33S,36R)-1-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,31-dimethoxy-15,17,21,24,30,36-hexamethyl-18-trimethylsilyloxy-11,37-dioxa-4-azatricyclo[31.3.1.04,9]heptatriaconta-16,25,27,29-tetraene-2,3,10,14,20-pentone is CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(/C)[C@@H](O[Si](C)(C)C)[C@@H](OC)C(=O)[C@H](C)CC[C@H](C)/C=C\C=C/C=C\1C.

What is the InChIKey of (1R,9S,12S,15R,16E,18R,19R,21R,24S,25E,27E,29E,31S,33S,36R)-1-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,31-dimethoxy-15,17,21,24,30,36-hexamethyl-18-trimethylsilyloxy-11,37-dioxa-4-azatricyclo[31.3.1.04,9]heptatriaconta-16,25,27,29-tetraene-2,3,10,14,20-pentone?

The InChIKey is NJIKBASCKBFCGO-ASGJHGKYSA-N. The full InChI is InChI=1S/C55H89NO13Si/c1-34-19-15-14-16-20-35(2)46(64-8)32-42-26-24-40(7)55(63,68-42)52(60)53(61)56-28-18-17-21-43(56)54(62)67-47(38(5)30-41-25-27-44(57)48(31-41)65-9)33-45(58)37(4)29-39(6)50(69-70(11,12)13)51(66-10)49(59)36(3)23-22-34/h14-16,19-20,29,34,36-38,40-44,46-48,50-51,57,63H,17-18,21-28,30-33H2,1-13H3/b16-14-,19-15-,35-20-,39-29-/t34-,36-,37-,38-,40-,41+,42+,43+,44-,46+,47+,48-,50-,51+,55-/m1/s1.

What are the key properties of (1R,9S,12S,15R,16E,18R,19R,21R,24S,25E,27E,29E,31S,33S,36R)-1-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,31-dimethoxy-15,17,21,24,30,36-hexamethyl-18-trimethylsilyloxy-11,37-dioxa-4-azatricyclo[31.3.1.04,9]heptatriaconta-16,25,27,29-tetraene-2,3,10,14,20-pentone?

(1R,9S,12S,15R,16E,18R,19R,21R,24S,25E,27E,29E,31S,33S,36R)-1-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,31-dimethoxy-15,17,21,24,30,36-hexamethyl-18-trimethylsilyloxy-11,37-dioxa-4-azatricyclo[31.3.1.04,9]heptatriaconta-16,25,27,29-tetraene-2,3,10,14,20-pentone has a molecular weight of 1000.40 g/mol, XLogP of 8.43, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9S,12S,15R,16E,18R,19R,21R,24S,25E,27E,29E,31S,33S,36R)-1-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,31-dimethoxy-15,17,21,24,30,36-hexamethyl-18-trimethylsilyloxy-11,37-dioxa-4-azatricyclo[31.3.1.04,9]heptatriaconta-16,25,27,29-tetraene-2,3,10,14,20-pentone is sourced from PubChem (CID 58765988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).