(1S,5R,7S,9R,10R,14R,15S,19S)-4-(3-chlorophenyl)-15-[(2R,5S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-7-[(2R,4R,5R)-4-hydroxy-3-methoxy-5,6-dimethyloxan-2-yl]oxy-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-2,11-diene-13,21-dione

C46H66ClNO9 — CID 126675145

IUPAC(1S,5R,7S,9R,10R,14R,15S,19S)-4-(3-chlorophenyl)-15-[(2R,5S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-7-[(2R,4R,5R)-4-hydroxy-3-methoxy-5,6-dimethyloxan-2-yl]oxy-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-2,11-diene-13,21-dione
SMILESCC[C@H]1CCC[C@H](O[C@H]2CC[C@H](N(C)C)C(C)O2)[C@@H](C)C(=O)C2=C[C@@H]3C(=CC(c4cccc(Cl)c4)[C@@H]4C[C@@H](O[C@@H]5OC(C)[C@H](C)[C@@H](O)C5OC)C[C@@H]34)[C@@H]2CC(=O)O1
InChIInChI=1S/C46H66ClNO9/c1-9-30-14-11-15-40(57-42-17-16-39(48(6)7)27(5)53-42)25(3)43(50)38-22-36-34-20-31(56-46-45(52-8)44(51)24(2)26(4)54-46)19-33(34)32(28-12-10-13-29(47)18-28)21-35(36)37(38)23-41(49)55-30/h10,12-13,18,21-22,24-27,30-34,36-37,39-40,42,44-46,51H,9,11,14-17,19-20,23H2,1-8H3/t24-,25+,26?,27?,30-,31+,32?,33-,34+,36-,37-,39-,40-,42-,44+,45?,46-/m0/s1
InChIKeyCJIHVXPLXPNMJQ-NKZBCBEKSA-N
MW812.48 g/mol
LogP7.65
Rot. Bonds8

About (1S,5R,7S,9R,10R,14R,15S,19S)-4-(3-chlorophenyl)-15-[(2R,5S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-7-[(2R,4R,5R)-4-hydroxy-3-methoxy-5,6-dimethyloxan-2-yl]oxy-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-2,11-diene-13,21-dione

(1S,5R,7S,9R,10R,14R,15S,19S)-4-(3-chlorophenyl)-15-[(2R,5S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-7-[(2R,4R,5R)-4-hydroxy-3-methoxy-5,6-dimethyloxan-2-yl]oxy-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-2,11-diene-13,21-dione (PubChem CID 126675145) has the molecular formula C46H66ClNO9 and a molecular weight of 812.48 g/mol. Its IUPAC name is (1S,5R,7S,9R,10R,14R,15S,19S)-4-(3-chlorophenyl)-15-[(2R,5S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-7-[(2R,4R,5R)-4-hydroxy-3-methoxy-5,6-dimethyloxan-2-yl]oxy-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-2,11-diene-13,21-dione.

Molecular Properties

Compound Name(1S,5R,7S,9R,10R,14R,15S,19S)-4-(3-chlorophenyl)-15-[(2R,5S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-7-[(2R,4R,5R)-4-hydroxy-3-methoxy-5,6-dimethyloxan-2-yl]oxy-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-2,11-diene-13,21-dione
PubChem CID126675145
Molecular FormulaC46H66ClNO9
Molecular Weight812.48 g/mol
Exact Mass811.44
IUPAC Name(1S,5R,7S,9R,10R,14R,15S,19S)-4-(3-chlorophenyl)-15-[(2R,5S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-7-[(2R,4R,5R)-4-hydroxy-3-methoxy-5,6-dimethyloxan-2-yl]oxy-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-2,11-diene-13,21-dione
SMILESCC[C@H]1CCC[C@H](O[C@H]2CC[C@H](N(C)C)C(C)O2)[C@@H](C)C(=O)C2=C[C@@H]3C(=CC(c4cccc(Cl)c4)[C@@H]4C[C@@H](O[C@@H]5OC(C)[C@H](C)[C@@H](O)C5OC)C[C@@H]34)[C@@H]2CC(=O)O1
InChIInChI=1S/C46H66ClNO9/c1-9-30-14-11-15-40(57-42-17-16-39(48(6)7)27(5)53-42)25(3)43(50)38-22-36-34-20-31(56-46-45(52-8)44(51)24(2)26(4)54-46)19-33(34)32(28-12-10-13-29(47)18-28)21-35(36)37(38)23-41(49)55-30/h10,12-13,18,21-22,24-27,30-34,36-37,39-40,42,44-46,51H,9,11,14-17,19-20,23H2,1-8H3/t24-,25+,26?,27?,30-,31+,32?,33-,34+,36-,37-,39-,40-,42-,44+,45?,46-/m0/s1
InChIKeyCJIHVXPLXPNMJQ-NKZBCBEKSA-N
XLogP7.65
TPSA112.99 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500812.48
LogP ≤ 57.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,5R,7S,9R,10R,14R,15S,19S)-4-(3-chlorophenyl)-15-[(2R,5S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-7-[(2R,4R,5R)-4-hydroxy-3-methoxy-5,6-dimethyloxan-2-yl]oxy-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-2,11-diene-13,21-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,5R,7S,9R,10R,14R,15S,19S)-4-(3-chlorophenyl)-15-[(2R,5S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-7-[(2R,4R,5R)-4-hydroxy-3-methoxy-5,6-dimethyloxan-2-yl]oxy-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-2,11-diene-13,21-dione?
The IUPAC name of (1S,5R,7S,9R,10R,14R,15S,19S)-4-(3-chlorophenyl)-15-[(2R,5S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-7-[(2R,4R,5R)-4-hydroxy-3-methoxy-5,6-dimethyloxan-2-yl]oxy-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-2,11-diene-13,21-dione (CID 126675145) is (1S,5R,7S,9R,10R,14R,15S,19S)-4-(3-chlorophenyl)-15-[(2R,5S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-7-[(2R,4R,5R)-4-hydroxy-3-methoxy-5,6-dimethyloxan-2-yl]oxy-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-2,11-diene-13,21-dione.
What is the SMILES notation for (1S,5R,7S,9R,10R,14R,15S,19S)-4-(3-chlorophenyl)-15-[(2R,5S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-7-[(2R,4R,5R)-4-hydroxy-3-methoxy-5,6-dimethyloxan-2-yl]oxy-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-2,11-diene-13,21-dione?
The canonical SMILES for (1S,5R,7S,9R,10R,14R,15S,19S)-4-(3-chlorophenyl)-15-[(2R,5S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-7-[(2R,4R,5R)-4-hydroxy-3-methoxy-5,6-dimethyloxan-2-yl]oxy-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-2,11-diene-13,21-dione is CC[C@H]1CCC[C@H](O[C@H]2CC[C@H](N(C)C)C(C)O2)[C@@H](C)C(=O)C2=C[C@@H]3C(=CC(c4cccc(Cl)c4)[C@@H]4C[C@@H](O[C@@H]5OC(C)[C@H](C)[C@@H](O)C5OC)C[C@@H]34)[C@@H]2CC(=O)O1.
What is the InChIKey of (1S,5R,7S,9R,10R,14R,15S,19S)-4-(3-chlorophenyl)-15-[(2R,5S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-7-[(2R,4R,5R)-4-hydroxy-3-methoxy-5,6-dimethyloxan-2-yl]oxy-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-2,11-diene-13,21-dione?
The InChIKey is CJIHVXPLXPNMJQ-NKZBCBEKSA-N. The full InChI is InChI=1S/C46H66ClNO9/c1-9-30-14-11-15-40(57-42-17-16-39(48(6)7)27(5)53-42)25(3)43(50)38-22-36-34-20-31(56-46-45(52-8)44(51)24(2)26(4)54-46)19-33(34)32(28-12-10-13-29(47)18-28)21-35(36)37(38)23-41(49)55-30/h10,12-13,18,21-22,24-27,30-34,36-37,39-40,42,44-46,51H,9,11,14-17,19-20,23H2,1-8H3/t24-,25+,26?,27?,30-,31+,32?,33-,34+,36-,37-,39-,40-,42-,44+,45?,46-/m0/s1.
What are the key properties of (1S,5R,7S,9R,10R,14R,15S,19S)-4-(3-chlorophenyl)-15-[(2R,5S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-7-[(2R,4R,5R)-4-hydroxy-3-methoxy-5,6-dimethyloxan-2-yl]oxy-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-2,11-diene-13,21-dione?
(1S,5R,7S,9R,10R,14R,15S,19S)-4-(3-chlorophenyl)-15-[(2R,5S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-7-[(2R,4R,5R)-4-hydroxy-3-methoxy-5,6-dimethyloxan-2-yl]oxy-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-2,11-diene-13,21-dione has a molecular weight of 812.48 g/mol, XLogP of 7.65, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,7S,9R,10R,14R,15S,19S)-4-(3-chlorophenyl)-15-[(2R,5S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-7-[(2R,4R,5R)-4-hydroxy-3-methoxy-5,6-dimethyloxan-2-yl]oxy-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-2,11-diene-13,21-dione is sourced from PubChem (CID 126675145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).