(1R,9S,15R,16E,19S,21R,23S,24E,26E,28E,32S,35R)-18-fluoro-1-hydroxy-12-[(2R)-1-[(3R,4S)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,30,30,35-octamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone

About (1R,9S,15R,16E,19S,21R,23S,24E,26E,28E,32S,35R)-18-fluoro-1-hydroxy-12-[(2R)-1-[(3R,4S)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,30,30,35-octamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone

(1R,9S,15R,16E,19S,21R,23S,24E,26E,28E,32S,35R)-18-fluoro-1-hydroxy-12-[(2R)-1-[(3R,4S)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,30,30,35-octamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone (PubChem CID 59111229) has the molecular formula C52H80FNO11 and a molecular weight of 914.21 g/mol. Its IUPAC name is (1R,9S,15R,16E,19S,21R,23S,24E,26E,28E,32S,35R)-18-fluoro-1-hydroxy-12-[(2R)-1-[(3R,4S)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,30,30,35-octamethyl-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	(1R,9S,15R,16E,19S,21R,23S,24E,26E,28E,32S,35R)-18-fluoro-1-hydroxy-12-[(2R)-1-[(3R,4S)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,30,30,35-octamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone
PubChem CID	59111229
Molecular Formula	C52H80FNO11
Molecular Weight	914.21 g/mol
Exact Mass	913.57
IUPAC Name	(1R,9S,15R,16E,19S,21R,23S,24E,26E,28E,32S,35R)-18-fluoro-1-hydroxy-12-[(2R)-1-[(3R,4S)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,30,30,35-octamethyl-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(=O)[C@H](C)C[C@H](C)/C=C\C=C\C=C(/C)C(C)(C)C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)OC([C@H](C)CC2CC[C@H](O)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)C1F
InChI	InChI=1S/C52H80FNO11/c1-31-17-13-12-14-18-36(6)51(8,9)30-39-22-20-37(7)52(61,65-39)48(58)49(59)54-24-16-15-19-40(54)50(60)64-43(33(3)27-38-21-23-41(55)44(28-38)62-10)29-42(56)32(2)26-34(4)45(53)47(63-11)46(57)35(5)25-31/h12-14,17-18,26,31-33,35,37-41,43-45,47,55,61H,15-16,19-25,27-30H2,1-11H3/b14-12+,17-13-,34-26+,36-18+/t31-,32-,33-,35-,37-,38?,39+,40+,41+,43?,44-,45?,47-,52-/m1/s1
InChIKey	CXQXPMSVAGXGPZ-ULAKSRLUSA-N
XLogP	8.17
TPSA	165.97 Å²
H-Bond Donors	2
H-Bond Acceptors	11
Rotatable Bonds	5
Heavy Atoms	65
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	914.21
LogP ≤ 5	8.17
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'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (1R,9S,15R,16E,19S,21R,23S,24E,26E,28E,32S,35R)-18-fluoro-1-hydroxy-12-[(2R)-1-[(3R,4S)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,30,30,35-octamethyl-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 (1R,9S,15R,16E,19S,21R,23S,24E,26E,28E,32S,35R)-18-fluoro-1-hydroxy-12-[(2R)-1-[(3R,4S)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,30,30,35-octamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone (CID 59111229) is (1R,9S,15R,16E,19S,21R,23S,24E,26E,28E,32S,35R)-18-fluoro-1-hydroxy-12-[(2R)-1-[(3R,4S)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,30,30,35-octamethyl-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 (1R,9S,15R,16E,19S,21R,23S,24E,26E,28E,32S,35R)-18-fluoro-1-hydroxy-12-[(2R)-1-[(3R,4S)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,30,30,35-octamethyl-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 (1R,9S,15R,16E,19S,21R,23S,24E,26E,28E,32S,35R)-18-fluoro-1-hydroxy-12-[(2R)-1-[(3R,4S)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,30,30,35-octamethyl-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(=O)[C@H](C)C[C@H](C)/C=C\C=C\C=C(/C)C(C)(C)C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)OC([C@H](C)CC2CC[C@H](O)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)C1F.

What is the InChIKey of (1R,9S,15R,16E,19S,21R,23S,24E,26E,28E,32S,35R)-18-fluoro-1-hydroxy-12-[(2R)-1-[(3R,4S)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,30,30,35-octamethyl-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 CXQXPMSVAGXGPZ-ULAKSRLUSA-N. The full InChI is InChI=1S/C52H80FNO11/c1-31-17-13-12-14-18-36(6)51(8,9)30-39-22-20-37(7)52(61,65-39)48(58)49(59)54-24-16-15-19-40(54)50(60)64-43(33(3)27-38-21-23-41(55)44(28-38)62-10)29-42(56)32(2)26-34(4)45(53)47(63-11)46(57)35(5)25-31/h12-14,17-18,26,31-33,35,37-41,43-45,47,55,61H,15-16,19-25,27-30H2,1-11H3/b14-12+,17-13-,34-26+,36-18+/t31-,32-,33-,35-,37-,38?,39+,40+,41+,43?,44-,45?,47-,52-/m1/s1.

What are the key properties of (1R,9S,15R,16E,19S,21R,23S,24E,26E,28E,32S,35R)-18-fluoro-1-hydroxy-12-[(2R)-1-[(3R,4S)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,30,30,35-octamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone?

Where does this data come from?

All data for (1R,9S,15R,16E,19S,21R,23S,24E,26E,28E,32S,35R)-18-fluoro-1-hydroxy-12-[(2R)-1-[(3R,4S)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,30,30,35-octamethyl-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 59111229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).