(9S,15R,16E,19S,21R,23S,24E,30S,32S,35R)-1,18-difluoro-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

About (9S,15R,16E,19S,21R,23S,24E,30S,32S,35R)-1,18-difluoro-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

(9S,15R,16E,19S,21R,23S,24E,30S,32S,35R)-1,18-difluoro-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 91512633) has the molecular formula C51H77F2NO11 and a molecular weight of 918.17 g/mol. Its IUPAC name is (9S,15R,16E,19S,21R,23S,24E,30S,32S,35R)-1,18-difluoro-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	(9S,15R,16E,19S,21R,23S,24E,30S,32S,35R)-1,18-difluoro-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	91512633
Molecular Formula	C51H77F2NO11
Molecular Weight	918.17 g/mol
Exact Mass	917.55
IUPAC Name	(9S,15R,16E,19S,21R,23S,24E,30S,32S,35R)-1,18-difluoro-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)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)C(F)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=CC=C1C
InChI	InChI=1S/C51H77F2NO11/c1-30-16-12-11-13-17-31(2)42(61-8)28-38-21-19-36(7)51(53,65-38)48(58)49(59)54-23-15-14-18-39(54)50(60)64-43(33(4)26-37-20-22-40(55)44(27-37)62-9)29-41(56)32(3)25-34(5)45(52)47(63-10)46(57)35(6)24-30/h11-13,16-17,25,30,32-33,35-40,42-45,47,55H,14-15,18-24,26-29H2,1-10H3/b13-11?,16-12+,31-17?,34-25-/t30-,32-,33-,35-,36?,37?,38+,39+,40+,42+,43?,44-,45?,47-,51?/m1/s1
InChIKey	RMPGEAMULZYIEN-XJFGZBGVSA-N
XLogP	8.14
TPSA	154.97 Å²
H-Bond Donors	1
H-Bond Acceptors	11
Rotatable Bonds	6
Heavy Atoms	65
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	918.17
LogP ≤ 5	8.14
H-Bond Donors ≤ 5	1
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 (9S,15R,16E,19S,21R,23S,24E,30S,32S,35R)-1,18-difluoro-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 (9S,15R,16E,19S,21R,23S,24E,30S,32S,35R)-1,18-difluoro-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 91512633) is (9S,15R,16E,19S,21R,23S,24E,30S,32S,35R)-1,18-difluoro-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 (9S,15R,16E,19S,21R,23S,24E,30S,32S,35R)-1,18-difluoro-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 (9S,15R,16E,19S,21R,23S,24E,30S,32S,35R)-1,18-difluoro-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)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)C(F)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=CC=C1C.

What is the InChIKey of (9S,15R,16E,19S,21R,23S,24E,30S,32S,35R)-1,18-difluoro-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 RMPGEAMULZYIEN-XJFGZBGVSA-N. The full InChI is InChI=1S/C51H77F2NO11/c1-30-16-12-11-13-17-31(2)42(61-8)28-38-21-19-36(7)51(53,65-38)48(58)49(59)54-23-15-14-18-39(54)50(60)64-43(33(4)26-37-20-22-40(55)44(27-37)62-9)29-41(56)32(3)25-34(5)45(52)47(63-10)46(57)35(6)24-30/h11-13,16-17,25,30,32-33,35-40,42-45,47,55H,14-15,18-24,26-29H2,1-10H3/b13-11?,16-12+,31-17?,34-25-/t30-,32-,33-,35-,36?,37?,38+,39+,40+,42+,43?,44-,45?,47-,51?/m1/s1.

What are the key properties of (9S,15R,16E,19S,21R,23S,24E,30S,32S,35R)-1,18-difluoro-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?

Where does this data come from?

All data for (9S,15R,16E,19S,21R,23S,24E,30S,32S,35R)-1,18-difluoro-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 91512633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).