(12S,15R,16E,18R,19R,21R,23S,24E,29E,35R)-1-fluoro-18-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,26,29,35-heptamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,27,29-tetraene-2,3,10,14,20-pentone

About (12S,15R,16E,18R,19R,21R,23S,24E,29E,35R)-1-fluoro-18-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,26,29,35-heptamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,27,29-tetraene-2,3,10,14,20-pentone

(12S,15R,16E,18R,19R,21R,23S,24E,29E,35R)-1-fluoro-18-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,26,29,35-heptamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,27,29-tetraene-2,3,10,14,20-pentone (PubChem CID 90945380) has the molecular formula C51H78FNO11 and a molecular weight of 900.18 g/mol. Its IUPAC name is (12S,15R,16E,18R,19R,21R,23S,24E,29E,35R)-1-fluoro-18-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,26,29,35-heptamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,27,29-tetraene-2,3,10,14,20-pentone.

Molecular Properties

Compound Name	(12S,15R,16E,18R,19R,21R,23S,24E,29E,35R)-1-fluoro-18-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,26,29,35-heptamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,27,29-tetraene-2,3,10,14,20-pentone
PubChem CID	90945380
Molecular Formula	C51H78FNO11
Molecular Weight	900.18 g/mol
Exact Mass	899.56
IUPAC Name	(12S,15R,16E,18R,19R,21R,23S,24E,29E,35R)-1-fluoro-18-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,26,29,35-heptamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,27,29-tetraene-2,3,10,14,20-pentone
SMILES	CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=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(C)C=C/C(C)=C\CC3CCC(C)C(F)(O3)C(=O)C(=O)N3CCCCC3C(=O)O2)CC[C@H]1O
InChI	InChI=1S/C51H78FNO11/c1-30-14-15-31(2)18-21-39-22-19-37(8)51(52,64-39)48(58)49(59)53-24-12-11-13-40(53)50(60)63-43(34(5)27-38-20-23-41(54)44(28-38)61-9)29-42(55)33(4)26-36(7)46(57)47(62-10)45(56)35(6)25-32(3)17-16-30/h14-18,26,30,32-35,37-41,43-44,46-47,54,57H,11-13,19-25,27-29H2,1-10H3/b15-14?,17-16+,31-18-,36-26-/t30?,32-,33-,34-,35-,37?,38+,39?,40?,41-,43+,44-,46-,47+,51?/m1/s1
InChIKey	TYNKDKAPQYMRCX-QYUGXSGJSA-N
XLogP	7.78
TPSA	165.97 Å²
H-Bond Donors	2
H-Bond Acceptors	11
Rotatable Bonds	5
Heavy Atoms	64
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	900.18
LogP ≤ 5	7.78
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 (12S,15R,16E,18R,19R,21R,23S,24E,29E,35R)-1-fluoro-18-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,26,29,35-heptamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,27,29-tetraene-2,3,10,14,20-pentone?

The IUPAC name of (12S,15R,16E,18R,19R,21R,23S,24E,29E,35R)-1-fluoro-18-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,26,29,35-heptamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,27,29-tetraene-2,3,10,14,20-pentone (CID 90945380) is (12S,15R,16E,18R,19R,21R,23S,24E,29E,35R)-1-fluoro-18-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,26,29,35-heptamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,27,29-tetraene-2,3,10,14,20-pentone.

What is the SMILES notation for (12S,15R,16E,18R,19R,21R,23S,24E,29E,35R)-1-fluoro-18-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,26,29,35-heptamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,27,29-tetraene-2,3,10,14,20-pentone?

The canonical SMILES for (12S,15R,16E,18R,19R,21R,23S,24E,29E,35R)-1-fluoro-18-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,26,29,35-heptamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,27,29-tetraene-2,3,10,14,20-pentone is CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=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(C)C=C/C(C)=C\CC3CCC(C)C(F)(O3)C(=O)C(=O)N3CCCCC3C(=O)O2)CC[C@H]1O.

What is the InChIKey of (12S,15R,16E,18R,19R,21R,23S,24E,29E,35R)-1-fluoro-18-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,26,29,35-heptamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,27,29-tetraene-2,3,10,14,20-pentone?

The InChIKey is TYNKDKAPQYMRCX-QYUGXSGJSA-N. The full InChI is InChI=1S/C51H78FNO11/c1-30-14-15-31(2)18-21-39-22-19-37(8)51(52,64-39)48(58)49(59)53-24-12-11-13-40(53)50(60)63-43(34(5)27-38-20-23-41(54)44(28-38)61-9)29-42(55)33(4)26-36(7)46(57)47(62-10)45(56)35(6)25-32(3)17-16-30/h14-18,26,30,32-35,37-41,43-44,46-47,54,57H,11-13,19-25,27-29H2,1-10H3/b15-14?,17-16+,31-18-,36-26-/t30?,32-,33-,34-,35-,37?,38+,39?,40?,41-,43+,44-,46-,47+,51?/m1/s1.

What are the key properties of (12S,15R,16E,18R,19R,21R,23S,24E,29E,35R)-1-fluoro-18-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,26,29,35-heptamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,27,29-tetraene-2,3,10,14,20-pentone?

Where does this data come from?

All data for (12S,15R,16E,18R,19R,21R,23S,24E,29E,35R)-1-fluoro-18-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,26,29,35-heptamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,27,29-tetraene-2,3,10,14,20-pentone is sourced from PubChem (CID 90945380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).