(12S,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-1-fluoro-18-hydroxy-12-[(2R)-1-[(3R,4S)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-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

C51H78FNO12 — CID 161113867

About (12S,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-1-fluoro-18-hydroxy-12-[(2R)-1-[(3R,4S)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-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

(12S,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-1-fluoro-18-hydroxy-12-[(2R)-1-[(3R,4S)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-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 161113867) has the molecular formula C51H78FNO12 and a molecular weight of 916.18 g/mol. Its IUPAC name is (12S,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-1-fluoro-18-hydroxy-12-[(2R)-1-[(3R,4S)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-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: (12S,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-1-fluoro-18-hydroxy-12-[(2R)-1-[(3R,4S)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-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: 161113867
• Molecular Formula: C51H78FNO12
• Molecular Weight: 916.18 g/mol
• Exact Mass: 915.55
• IUPAC Name: (12S,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-1-fluoro-18-hydroxy-12-[(2R)-1-[(3R,4S)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-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]2CCC(C)C(F)(O2)C(=O)C(=O)N2CCCCC2C(=O)O[C@H]([C@H](C)CC2CC[C@H](O)[C@H](OC)C2)CC(=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=CC=C1C
• InChI: InChI=1S/C51H78FNO12/c1-30-16-12-11-13-17-31(2)42(61-8)28-38-21-19-36(7)51(52,65-38)48(58)49(59)53-23-15-14-18-39(53)50(60)64-43(33(4)26-37-20-22-40(54)44(27-37)62-9)29-41(55)32(3)25-35(6)46(57)47(63-10)45(56)34(5)24-30/h11-13,16-17,25,30,32-34,36-40,42-44,46-47,54,57H,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+,42+,43+,44-,46-,47+,51?/m1/s1
• InChIKey: KMADYLLYQPKXRG-AJGHKRGQSA-N
• XLogP: 7.16
• TPSA: 175.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	916.18
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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 (12S,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-1-fluoro-18-hydroxy-12-[(2R)-1-[(3R,4S)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-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 (12S,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-1-fluoro-18-hydroxy-12-[(2R)-1-[(3R,4S)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-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 161113867) is (12S,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-1-fluoro-18-hydroxy-12-[(2R)-1-[(3R,4S)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-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 (12S,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-1-fluoro-18-hydroxy-12-[(2R)-1-[(3R,4S)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-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 (12S,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-1-fluoro-18-hydroxy-12-[(2R)-1-[(3R,4S)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-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]2CCC(C)C(F)(O2)C(=O)C(=O)N2CCCCC2C(=O)O[C@H]([C@H](C)CC2CC[C@H](O)[C@H](OC)C2)CC(=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=CC=C1C.

What is the InChIKey of (12S,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-1-fluoro-18-hydroxy-12-[(2R)-1-[(3R,4S)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-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 KMADYLLYQPKXRG-AJGHKRGQSA-N. The full InChI is InChI=1S/C51H78FNO12/c1-30-16-12-11-13-17-31(2)42(61-8)28-38-21-19-36(7)51(52,65-38)48(58)49(59)53-23-15-14-18-39(53)50(60)64-43(33(4)26-37-20-22-40(54)44(27-37)62-9)29-41(55)32(3)25-35(6)46(57)47(63-10)45(56)34(5)24-30/h11-13,16-17,25,30,32-34,36-40,42-44,46-47,54,57H,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+,42+,43+,44-,46-,47+,51?/m1/s1.

What are the key properties of (12S,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-1-fluoro-18-hydroxy-12-[(2R)-1-[(3R,4S)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-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?

(12S,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-1-fluoro-18-hydroxy-12-[(2R)-1-[(3R,4S)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-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 916.18 g/mol, XLogP of 7.16, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (12S,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-1-fluoro-18-hydroxy-12-[(2R)-1-[(3R,4S)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-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 161113867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).