(1S,9S,12S,15R,16E,18S,21R,23S,24E,26E,28E,30S,32S,35R)-1-fluoro-18-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-30-methoxy-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

C50H76FNO11 — CID 163709814

About (1S,9S,12S,15R,16E,18S,21R,23S,24E,26E,28E,30S,32S,35R)-1-fluoro-18-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-30-methoxy-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

(1S,9S,12S,15R,16E,18S,21R,23S,24E,26E,28E,30S,32S,35R)-1-fluoro-18-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-30-methoxy-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 163709814) has the molecular formula C50H76FNO11 and a molecular weight of 886.15 g/mol. Its IUPAC name is (1S,9S,12S,15R,16E,18S,21R,23S,24E,26E,28E,30S,32S,35R)-1-fluoro-18-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-30-methoxy-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: (1S,9S,12S,15R,16E,18S,21R,23S,24E,26E,28E,30S,32S,35R)-1-fluoro-18-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-30-methoxy-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: 163709814
• Molecular Formula: C50H76FNO11
• Molecular Weight: 886.15 g/mol
• Exact Mass: 885.54
• IUPAC Name: (1S,9S,12S,15R,16E,18S,21R,23S,24E,26E,28E,30S,32S,35R)-1-fluoro-18-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-30-methoxy-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]2CC[C@@H](C)[C@@](F)(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)CC(=O)[C@H](C)C[C@H](C)/C=C\C=C\C=C\1C
• InChI: InChI=1S/C50H76FNO11/c1-30-15-11-10-12-16-31(2)44(60-8)27-38-20-18-36(7)50(51,63-38)47(57)48(58)52-22-14-13-17-39(52)49(59)62-45(35(6)25-37-19-21-40(53)46(26-37)61-9)29-43(56)34(5)24-33(4)42(55)28-41(54)32(3)23-30/h10-12,15-16,24,30,32,34-40,42,44-46,53,55H,13-14,17-23,25-29H2,1-9H3/b12-10+,15-11-,31-16+,33-24+/t30-,32-,34-,35-,36-,37+,38+,39+,40-,42+,44+,45+,46-,50-/m1/s1
• InChIKey: KIFIEGWQNHLFMG-MAJIUOFPSA-N
• XLogP: 7.53
• TPSA: 165.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	886.15
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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 (1S,9S,12S,15R,16E,18S,21R,23S,24E,26E,28E,30S,32S,35R)-1-fluoro-18-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-30-methoxy-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 (1S,9S,12S,15R,16E,18S,21R,23S,24E,26E,28E,30S,32S,35R)-1-fluoro-18-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-30-methoxy-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 163709814) is (1S,9S,12S,15R,16E,18S,21R,23S,24E,26E,28E,30S,32S,35R)-1-fluoro-18-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-30-methoxy-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 (1S,9S,12S,15R,16E,18S,21R,23S,24E,26E,28E,30S,32S,35R)-1-fluoro-18-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-30-methoxy-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 (1S,9S,12S,15R,16E,18S,21R,23S,24E,26E,28E,30S,32S,35R)-1-fluoro-18-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-30-methoxy-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]2CC[C@@H](C)[C@@](F)(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)CC(=O)[C@H](C)C[C@H](C)/C=C\C=C\C=C\1C.

What is the InChIKey of (1S,9S,12S,15R,16E,18S,21R,23S,24E,26E,28E,30S,32S,35R)-1-fluoro-18-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-30-methoxy-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 KIFIEGWQNHLFMG-MAJIUOFPSA-N. The full InChI is InChI=1S/C50H76FNO11/c1-30-15-11-10-12-16-31(2)44(60-8)27-38-20-18-36(7)50(51,63-38)47(57)48(58)52-22-14-13-17-39(52)49(59)62-45(35(6)25-37-19-21-40(53)46(26-37)61-9)29-43(56)34(5)24-33(4)42(55)28-41(54)32(3)23-30/h10-12,15-16,24,30,32,34-40,42,44-46,53,55H,13-14,17-23,25-29H2,1-9H3/b12-10+,15-11-,31-16+,33-24+/t30-,32-,34-,35-,36-,37+,38+,39+,40-,42+,44+,45+,46-,50-/m1/s1.

What are the key properties of (1S,9S,12S,15R,16E,18S,21R,23S,24E,26E,28E,30S,32S,35R)-1-fluoro-18-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-30-methoxy-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?

(1S,9S,12S,15R,16E,18S,21R,23S,24E,26E,28E,30S,32S,35R)-1-fluoro-18-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-30-methoxy-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 886.15 g/mol, XLogP of 7.53, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,9S,12S,15R,16E,18S,21R,23S,24E,26E,28E,30S,32S,35R)-1-fluoro-18-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-30-methoxy-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 163709814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).