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

C43H69NO10 — CID 90163445

IUPAC(1S,2S,7S,9S,10S,14R,15S,19S)-15-[5-(dimethylamino)-6-methyloxan-2-yl]oxy-7-(4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl)oxy-19-ethyl-4,14-dimethyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione
SMILESCCOC1C(OC)C(C)OC(O[C@@H]2CC3C(C)=C[C@@H]4[C@@H](C=C5C(=O)[C@H](C)[C@@H](OC6CCC(N(C)C)C(C)O6)CCC[C@H](CC)OC(=O)C[C@H]54)[C@@H]3C2)C1OC
InChIInChI=1S/C43H69NO10/c1-11-27-14-13-15-36(54-38-17-16-35(44(7)8)25(5)50-38)24(4)39(46)34-21-32-30(33(34)22-37(45)52-27)18-23(3)29-19-28(20-31(29)32)53-43-42(48-10)41(49-12-2)40(47-9)26(6)51-43/h18,21,24-33,35-36,38,40-43H,11-17,19-20,22H2,1-10H3/t24-,25?,26?,27+,28-,29?,30-,31-,32-,33+,35?,36+,38?,40?,41?,42?,43?/m1/s1
InChIKeyKWVYSEWJJXXTEZ-OUHXLHDQSA-N
MW760.02 g/mol
LogP6.27
Rot. Bonds10

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

(1S,2S,7S,9S,10S,14R,15S,19S)-15-[5-(dimethylamino)-6-methyloxan-2-yl]oxy-7-(4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl)oxy-19-ethyl-4,14-dimethyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione (PubChem CID 90163445) has the molecular formula C43H69NO10 and a molecular weight of 760.02 g/mol. Its IUPAC name is (1S,2S,7S,9S,10S,14R,15S,19S)-15-[5-(dimethylamino)-6-methyloxan-2-yl]oxy-7-(4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl)oxy-19-ethyl-4,14-dimethyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione.

Molecular Properties

Compound Name(1S,2S,7S,9S,10S,14R,15S,19S)-15-[5-(dimethylamino)-6-methyloxan-2-yl]oxy-7-(4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl)oxy-19-ethyl-4,14-dimethyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione
PubChem CID90163445
Molecular FormulaC43H69NO10
Molecular Weight760.02 g/mol
Exact Mass759.49
IUPAC Name(1S,2S,7S,9S,10S,14R,15S,19S)-15-[5-(dimethylamino)-6-methyloxan-2-yl]oxy-7-(4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl)oxy-19-ethyl-4,14-dimethyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione
SMILESCCOC1C(OC)C(C)OC(O[C@@H]2CC3C(C)=C[C@@H]4[C@@H](C=C5C(=O)[C@H](C)[C@@H](OC6CCC(N(C)C)C(C)O6)CCC[C@H](CC)OC(=O)C[C@H]54)[C@@H]3C2)C1OC
InChIInChI=1S/C43H69NO10/c1-11-27-14-13-15-36(54-38-17-16-35(44(7)8)25(5)50-38)24(4)39(46)34-21-32-30(33(34)22-37(45)52-27)18-23(3)29-19-28(20-31(29)32)53-43-42(48-10)41(49-12-2)40(47-9)26(6)51-43/h18,21,24-33,35-36,38,40-43H,11-17,19-20,22H2,1-10H3/t24-,25?,26?,27+,28-,29?,30-,31-,32-,33+,35?,36+,38?,40?,41?,42?,43?/m1/s1
InChIKeyKWVYSEWJJXXTEZ-OUHXLHDQSA-N
XLogP6.27
TPSA111.22 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500760.02
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,7S,9S,10S,14R,15S,19S)-15-[5-(dimethylamino)-6-methyloxan-2-yl]oxy-7-(4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl)oxy-19-ethyl-4,14-dimethyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione?
The IUPAC name of (1S,2S,7S,9S,10S,14R,15S,19S)-15-[5-(dimethylamino)-6-methyloxan-2-yl]oxy-7-(4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl)oxy-19-ethyl-4,14-dimethyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione (CID 90163445) is (1S,2S,7S,9S,10S,14R,15S,19S)-15-[5-(dimethylamino)-6-methyloxan-2-yl]oxy-7-(4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl)oxy-19-ethyl-4,14-dimethyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione.
What is the SMILES notation for (1S,2S,7S,9S,10S,14R,15S,19S)-15-[5-(dimethylamino)-6-methyloxan-2-yl]oxy-7-(4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl)oxy-19-ethyl-4,14-dimethyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione?
The canonical SMILES for (1S,2S,7S,9S,10S,14R,15S,19S)-15-[5-(dimethylamino)-6-methyloxan-2-yl]oxy-7-(4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl)oxy-19-ethyl-4,14-dimethyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione is CCOC1C(OC)C(C)OC(O[C@@H]2CC3C(C)=C[C@@H]4[C@@H](C=C5C(=O)[C@H](C)[C@@H](OC6CCC(N(C)C)C(C)O6)CCC[C@H](CC)OC(=O)C[C@H]54)[C@@H]3C2)C1OC.
What is the InChIKey of (1S,2S,7S,9S,10S,14R,15S,19S)-15-[5-(dimethylamino)-6-methyloxan-2-yl]oxy-7-(4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl)oxy-19-ethyl-4,14-dimethyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione?
The InChIKey is KWVYSEWJJXXTEZ-OUHXLHDQSA-N. The full InChI is InChI=1S/C43H69NO10/c1-11-27-14-13-15-36(54-38-17-16-35(44(7)8)25(5)50-38)24(4)39(46)34-21-32-30(33(34)22-37(45)52-27)18-23(3)29-19-28(20-31(29)32)53-43-42(48-10)41(49-12-2)40(47-9)26(6)51-43/h18,21,24-33,35-36,38,40-43H,11-17,19-20,22H2,1-10H3/t24-,25?,26?,27+,28-,29?,30-,31-,32-,33+,35?,36+,38?,40?,41?,42?,43?/m1/s1.
What are the key properties of (1S,2S,7S,9S,10S,14R,15S,19S)-15-[5-(dimethylamino)-6-methyloxan-2-yl]oxy-7-(4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl)oxy-19-ethyl-4,14-dimethyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione?
(1S,2S,7S,9S,10S,14R,15S,19S)-15-[5-(dimethylamino)-6-methyloxan-2-yl]oxy-7-(4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl)oxy-19-ethyl-4,14-dimethyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione has a molecular weight of 760.02 g/mol, XLogP of 6.27, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,7S,9S,10S,14R,15S,19S)-15-[5-(dimethylamino)-6-methyloxan-2-yl]oxy-7-(4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl)oxy-19-ethyl-4,14-dimethyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione is sourced from PubChem (CID 90163445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).