(1S,2R,3R,5S,6R,8S,10S,11R,15R,16S,20S)-16-[(2R,5S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-20-ethyl-15-methyl-4-thiophen-3-yl-8-[(2R,3S,5S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-21-oxa-4-azapentacyclo[11.10.0.02,11.03,5.06,10]tricos-12-ene-14,22-dione

C45H68N2O10S — CID 140924033

IUPAC(1S,2R,3R,5S,6R,8S,10S,11R,15R,16S,20S)-16-[(2R,5S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-20-ethyl-15-methyl-4-thiophen-3-yl-8-[(2R,3S,5S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-21-oxa-4-azapentacyclo[11.10.0.02,11.03,5.06,10]tricos-12-ene-14,22-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]3[C@@H]4C[C@H](O[C@@H]5OC(C)[C@H](OC)C(OC)[C@@H]5OC)C[C@H]4[C@H]4[C@@H]([C@H]3[C@@H]2CC(=O)O1)N4c1ccsc1
InChIInChI=1S/C45H68N2O10S/c1-10-27-12-11-13-35(57-37-15-14-34(46(5)6)24(3)53-37)23(2)41(49)33-20-30-29-18-28(56-45-44(52-9)43(51-8)42(50-7)25(4)54-45)19-32(29)39-40(47(39)26-16-17-58-22-26)38(30)31(33)21-36(48)55-27/h16-17,20,22-25,27-32,34-35,37-40,42-45H,10-15,18-19,21H2,1-9H3/t23-,24?,25?,27+,28+,29+,30+,31-,32-,34+,35+,37+,38-,39+,40-,42+,43?,44+,45+,47?/m1/s1
InChIKeyJVYQDZXCMLMJRL-FHBWXARXSA-N
MW829.11 g/mol
LogP6.25
Rot. Bonds10

About (1S,2R,3R,5S,6R,8S,10S,11R,15R,16S,20S)-16-[(2R,5S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-20-ethyl-15-methyl-4-thiophen-3-yl-8-[(2R,3S,5S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-21-oxa-4-azapentacyclo[11.10.0.02,11.03,5.06,10]tricos-12-ene-14,22-dione

(1S,2R,3R,5S,6R,8S,10S,11R,15R,16S,20S)-16-[(2R,5S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-20-ethyl-15-methyl-4-thiophen-3-yl-8-[(2R,3S,5S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-21-oxa-4-azapentacyclo[11.10.0.02,11.03,5.06,10]tricos-12-ene-14,22-dione (PubChem CID 140924033) has the molecular formula C45H68N2O10S and a molecular weight of 829.11 g/mol. Its IUPAC name is (1S,2R,3R,5S,6R,8S,10S,11R,15R,16S,20S)-16-[(2R,5S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-20-ethyl-15-methyl-4-thiophen-3-yl-8-[(2R,3S,5S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-21-oxa-4-azapentacyclo[11.10.0.02,11.03,5.06,10]tricos-12-ene-14,22-dione.

Molecular Properties

Compound Name(1S,2R,3R,5S,6R,8S,10S,11R,15R,16S,20S)-16-[(2R,5S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-20-ethyl-15-methyl-4-thiophen-3-yl-8-[(2R,3S,5S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-21-oxa-4-azapentacyclo[11.10.0.02,11.03,5.06,10]tricos-12-ene-14,22-dione
PubChem CID140924033
Molecular FormulaC45H68N2O10S
Molecular Weight829.11 g/mol
Exact Mass828.46
IUPAC Name(1S,2R,3R,5S,6R,8S,10S,11R,15R,16S,20S)-16-[(2R,5S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-20-ethyl-15-methyl-4-thiophen-3-yl-8-[(2R,3S,5S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-21-oxa-4-azapentacyclo[11.10.0.02,11.03,5.06,10]tricos-12-ene-14,22-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]3[C@@H]4C[C@H](O[C@@H]5OC(C)[C@H](OC)C(OC)[C@@H]5OC)C[C@H]4[C@H]4[C@@H]([C@H]3[C@@H]2CC(=O)O1)N4c1ccsc1
InChIInChI=1S/C45H68N2O10S/c1-10-27-12-11-13-35(57-37-15-14-34(46(5)6)24(3)53-37)23(2)41(49)33-20-30-29-18-28(56-45-44(52-9)43(51-8)42(50-7)25(4)54-45)19-32(29)39-40(47(39)26-16-17-58-22-26)38(30)31(33)21-36(48)55-27/h16-17,20,22-25,27-32,34-35,37-40,42-45H,10-15,18-19,21H2,1-9H3/t23-,24?,25?,27+,28+,29+,30+,31-,32-,34+,35+,37+,38-,39+,40-,42+,43?,44+,45+,47?/m1/s1
InChIKeyJVYQDZXCMLMJRL-FHBWXARXSA-N
XLogP6.25
TPSA114.23 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500829.11
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1S,2R,3R,5S,6R,8S,10S,11R,15R,16S,20S)-16-[(2R,5S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-20-ethyl-15-methyl-4-thiophen-3-yl-8-[(2R,3S,5S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-21-oxa-4-azapentacyclo[11.10.0.02,11.03,5.06,10]tricos-12-ene-14,22-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,5S,6R,8S,10S,11R,15R,16S,20S)-16-[(2R,5S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-20-ethyl-15-methyl-4-thiophen-3-yl-8-[(2R,3S,5S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-21-oxa-4-azapentacyclo[11.10.0.02,11.03,5.06,10]tricos-12-ene-14,22-dione?
The IUPAC name of (1S,2R,3R,5S,6R,8S,10S,11R,15R,16S,20S)-16-[(2R,5S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-20-ethyl-15-methyl-4-thiophen-3-yl-8-[(2R,3S,5S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-21-oxa-4-azapentacyclo[11.10.0.02,11.03,5.06,10]tricos-12-ene-14,22-dione (CID 140924033) is (1S,2R,3R,5S,6R,8S,10S,11R,15R,16S,20S)-16-[(2R,5S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-20-ethyl-15-methyl-4-thiophen-3-yl-8-[(2R,3S,5S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-21-oxa-4-azapentacyclo[11.10.0.02,11.03,5.06,10]tricos-12-ene-14,22-dione.
What is the SMILES notation for (1S,2R,3R,5S,6R,8S,10S,11R,15R,16S,20S)-16-[(2R,5S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-20-ethyl-15-methyl-4-thiophen-3-yl-8-[(2R,3S,5S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-21-oxa-4-azapentacyclo[11.10.0.02,11.03,5.06,10]tricos-12-ene-14,22-dione?
The canonical SMILES for (1S,2R,3R,5S,6R,8S,10S,11R,15R,16S,20S)-16-[(2R,5S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-20-ethyl-15-methyl-4-thiophen-3-yl-8-[(2R,3S,5S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-21-oxa-4-azapentacyclo[11.10.0.02,11.03,5.06,10]tricos-12-ene-14,22-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]3[C@@H]4C[C@H](O[C@@H]5OC(C)[C@H](OC)C(OC)[C@@H]5OC)C[C@H]4[C@H]4[C@@H]([C@H]3[C@@H]2CC(=O)O1)N4c1ccsc1.
What is the InChIKey of (1S,2R,3R,5S,6R,8S,10S,11R,15R,16S,20S)-16-[(2R,5S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-20-ethyl-15-methyl-4-thiophen-3-yl-8-[(2R,3S,5S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-21-oxa-4-azapentacyclo[11.10.0.02,11.03,5.06,10]tricos-12-ene-14,22-dione?
The InChIKey is JVYQDZXCMLMJRL-FHBWXARXSA-N. The full InChI is InChI=1S/C45H68N2O10S/c1-10-27-12-11-13-35(57-37-15-14-34(46(5)6)24(3)53-37)23(2)41(49)33-20-30-29-18-28(56-45-44(52-9)43(51-8)42(50-7)25(4)54-45)19-32(29)39-40(47(39)26-16-17-58-22-26)38(30)31(33)21-36(48)55-27/h16-17,20,22-25,27-32,34-35,37-40,42-45H,10-15,18-19,21H2,1-9H3/t23-,24?,25?,27+,28+,29+,30+,31-,32-,34+,35+,37+,38-,39+,40-,42+,43?,44+,45+,47?/m1/s1.
What are the key properties of (1S,2R,3R,5S,6R,8S,10S,11R,15R,16S,20S)-16-[(2R,5S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-20-ethyl-15-methyl-4-thiophen-3-yl-8-[(2R,3S,5S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-21-oxa-4-azapentacyclo[11.10.0.02,11.03,5.06,10]tricos-12-ene-14,22-dione?
(1S,2R,3R,5S,6R,8S,10S,11R,15R,16S,20S)-16-[(2R,5S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-20-ethyl-15-methyl-4-thiophen-3-yl-8-[(2R,3S,5S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-21-oxa-4-azapentacyclo[11.10.0.02,11.03,5.06,10]tricos-12-ene-14,22-dione has a molecular weight of 829.11 g/mol, XLogP of 6.25, 10 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,5S,6R,8S,10S,11R,15R,16S,20S)-16-[(2R,5S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-20-ethyl-15-methyl-4-thiophen-3-yl-8-[(2R,3S,5S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-21-oxa-4-azapentacyclo[11.10.0.02,11.03,5.06,10]tricos-12-ene-14,22-dione is sourced from PubChem (CID 140924033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).