(1S,4S,12S,14R,15S,16S,21S)-9-[[(6R,7S,8S,10R)-15-amino-7-hydroxy-6-(hydroxymethyl)-10-(1H-pyrrol-2-ylmethyl)-3,4-dithia-14-azabicyclo[9.4.0]pentadeca-1(15),11-dien-8-yl]oxy]-4-ethyl-16-(2-hydroxyethoxy)-21-(2-hydroxyethyl)tetracyclo[13.8.0.03,12.06,11]tricosa-2,6,8,10-tetraen-22-yne-8,14-diol

C47H65N3O8S2 — CID 163145292

IUPAC(1S,4S,12S,14R,15S,16S,21S)-9-[[(6R,7S,8S,10R)-15-amino-7-hydroxy-6-(hydroxymethyl)-10-(1H-pyrrol-2-ylmethyl)-3,4-dithia-14-azabicyclo[9.4.0]pentadeca-1(15),11-dien-8-yl]oxy]-4-ethyl-16-(2-hydroxyethoxy)-21-(2-hydroxyethyl)tetracyclo[13.8.0.03,12.06,11]tricosa-2,6,8,10-tetraen-22-yne-8,14-diol
SMILESCC[C@H]1Cc2cc(O)c(O[C@H]3C[C@@H](Cc4ccc[nH]4)C4=CCNC(N)=C4CSSC[C@H](CO)[C@@H]3O)cc2[C@H]2C[C@@H](O)[C@H]3[C@@H](OCCO)CCCC[C@@H](CCO)C#C[C@H]3C=C12
InChIInChI=1S/C47H65N3O8S2/c1-2-29-18-31-21-40(54)43(24-37(31)38-23-41(55)45-30(20-36(29)38)10-9-28(12-15-51)6-3-4-8-42(45)57-17-16-52)58-44-22-32(19-34-7-5-13-49-34)35-11-14-50-47(48)39(35)27-60-59-26-33(25-53)46(44)56/h5,7,11,13,20-21,24,28-30,32-33,38,41-42,44-46,49-56H,2-4,6,8,12,14-19,22-23,25-27,48H2,1H3/t28-,29+,30+,32-,33+,38+,41-,42+,44+,45+,46+/m1/s1
InChIKeyLIKVIGVIUQIDBZ-ALGVHORNSA-N
MW864.18 g/mol
LogP5.32
Rot. Bonds11

About (1S,4S,12S,14R,15S,16S,21S)-9-[[(6R,7S,8S,10R)-15-amino-7-hydroxy-6-(hydroxymethyl)-10-(1H-pyrrol-2-ylmethyl)-3,4-dithia-14-azabicyclo[9.4.0]pentadeca-1(15),11-dien-8-yl]oxy]-4-ethyl-16-(2-hydroxyethoxy)-21-(2-hydroxyethyl)tetracyclo[13.8.0.03,12.06,11]tricosa-2,6,8,10-tetraen-22-yne-8,14-diol

(1S,4S,12S,14R,15S,16S,21S)-9-[[(6R,7S,8S,10R)-15-amino-7-hydroxy-6-(hydroxymethyl)-10-(1H-pyrrol-2-ylmethyl)-3,4-dithia-14-azabicyclo[9.4.0]pentadeca-1(15),11-dien-8-yl]oxy]-4-ethyl-16-(2-hydroxyethoxy)-21-(2-hydroxyethyl)tetracyclo[13.8.0.03,12.06,11]tricosa-2,6,8,10-tetraen-22-yne-8,14-diol (PubChem CID 163145292) has the molecular formula C47H65N3O8S2 and a molecular weight of 864.18 g/mol. Its IUPAC name is (1S,4S,12S,14R,15S,16S,21S)-9-[[(6R,7S,8S,10R)-15-amino-7-hydroxy-6-(hydroxymethyl)-10-(1H-pyrrol-2-ylmethyl)-3,4-dithia-14-azabicyclo[9.4.0]pentadeca-1(15),11-dien-8-yl]oxy]-4-ethyl-16-(2-hydroxyethoxy)-21-(2-hydroxyethyl)tetracyclo[13.8.0.03,12.06,11]tricosa-2,6,8,10-tetraen-22-yne-8,14-diol.

Molecular Properties

Compound Name(1S,4S,12S,14R,15S,16S,21S)-9-[[(6R,7S,8S,10R)-15-amino-7-hydroxy-6-(hydroxymethyl)-10-(1H-pyrrol-2-ylmethyl)-3,4-dithia-14-azabicyclo[9.4.0]pentadeca-1(15),11-dien-8-yl]oxy]-4-ethyl-16-(2-hydroxyethoxy)-21-(2-hydroxyethyl)tetracyclo[13.8.0.03,12.06,11]tricosa-2,6,8,10-tetraen-22-yne-8,14-diol
PubChem CID163145292
Molecular FormulaC47H65N3O8S2
Molecular Weight864.18 g/mol
Exact Mass863.42
IUPAC Name(1S,4S,12S,14R,15S,16S,21S)-9-[[(6R,7S,8S,10R)-15-amino-7-hydroxy-6-(hydroxymethyl)-10-(1H-pyrrol-2-ylmethyl)-3,4-dithia-14-azabicyclo[9.4.0]pentadeca-1(15),11-dien-8-yl]oxy]-4-ethyl-16-(2-hydroxyethoxy)-21-(2-hydroxyethyl)tetracyclo[13.8.0.03,12.06,11]tricosa-2,6,8,10-tetraen-22-yne-8,14-diol
SMILESCC[C@H]1Cc2cc(O)c(O[C@H]3C[C@@H](Cc4ccc[nH]4)C4=CCNC(N)=C4CSSC[C@H](CO)[C@@H]3O)cc2[C@H]2C[C@@H](O)[C@H]3[C@@H](OCCO)CCCC[C@@H](CCO)C#C[C@H]3C=C12
InChIInChI=1S/C47H65N3O8S2/c1-2-29-18-31-21-40(54)43(24-37(31)38-23-41(55)45-30(20-36(29)38)10-9-28(12-15-51)6-3-4-8-42(45)57-17-16-52)58-44-22-32(19-34-7-5-13-49-34)35-11-14-50-47(48)39(35)27-60-59-26-33(25-53)46(44)56/h5,7,11,13,20-21,24,28-30,32-33,38,41-42,44-46,49-56H,2-4,6,8,12,14-19,22-23,25-27,48H2,1H3/t28-,29+,30+,32-,33+,38+,41-,42+,44+,45+,46+/m1/s1
InChIKeyLIKVIGVIUQIDBZ-ALGVHORNSA-N
XLogP5.32
TPSA193.68 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500864.18
LogP ≤ 55.32
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (1S,4S,12S,14R,15S,16S,21S)-9-[[(6R,7S,8S,10R)-15-amino-7-hydroxy-6-(hydroxymethyl)-10-(1H-pyrrol-2-ylmethyl)-3,4-dithia-14-azabicyclo[9.4.0]pentadeca-1(15),11-dien-8-yl]oxy]-4-ethyl-16-(2-hydroxyethoxy)-21-(2-hydroxyethyl)tetracyclo[13.8.0.03,12.06,11]tricosa-2,6,8,10-tetraen-22-yne-8,14-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,12S,14R,15S,16S,21S)-9-[[(6R,7S,8S,10R)-15-amino-7-hydroxy-6-(hydroxymethyl)-10-(1H-pyrrol-2-ylmethyl)-3,4-dithia-14-azabicyclo[9.4.0]pentadeca-1(15),11-dien-8-yl]oxy]-4-ethyl-16-(2-hydroxyethoxy)-21-(2-hydroxyethyl)tetracyclo[13.8.0.03,12.06,11]tricosa-2,6,8,10-tetraen-22-yne-8,14-diol?
The IUPAC name of (1S,4S,12S,14R,15S,16S,21S)-9-[[(6R,7S,8S,10R)-15-amino-7-hydroxy-6-(hydroxymethyl)-10-(1H-pyrrol-2-ylmethyl)-3,4-dithia-14-azabicyclo[9.4.0]pentadeca-1(15),11-dien-8-yl]oxy]-4-ethyl-16-(2-hydroxyethoxy)-21-(2-hydroxyethyl)tetracyclo[13.8.0.03,12.06,11]tricosa-2,6,8,10-tetraen-22-yne-8,14-diol (CID 163145292) is (1S,4S,12S,14R,15S,16S,21S)-9-[[(6R,7S,8S,10R)-15-amino-7-hydroxy-6-(hydroxymethyl)-10-(1H-pyrrol-2-ylmethyl)-3,4-dithia-14-azabicyclo[9.4.0]pentadeca-1(15),11-dien-8-yl]oxy]-4-ethyl-16-(2-hydroxyethoxy)-21-(2-hydroxyethyl)tetracyclo[13.8.0.03,12.06,11]tricosa-2,6,8,10-tetraen-22-yne-8,14-diol.
What is the SMILES notation for (1S,4S,12S,14R,15S,16S,21S)-9-[[(6R,7S,8S,10R)-15-amino-7-hydroxy-6-(hydroxymethyl)-10-(1H-pyrrol-2-ylmethyl)-3,4-dithia-14-azabicyclo[9.4.0]pentadeca-1(15),11-dien-8-yl]oxy]-4-ethyl-16-(2-hydroxyethoxy)-21-(2-hydroxyethyl)tetracyclo[13.8.0.03,12.06,11]tricosa-2,6,8,10-tetraen-22-yne-8,14-diol?
The canonical SMILES for (1S,4S,12S,14R,15S,16S,21S)-9-[[(6R,7S,8S,10R)-15-amino-7-hydroxy-6-(hydroxymethyl)-10-(1H-pyrrol-2-ylmethyl)-3,4-dithia-14-azabicyclo[9.4.0]pentadeca-1(15),11-dien-8-yl]oxy]-4-ethyl-16-(2-hydroxyethoxy)-21-(2-hydroxyethyl)tetracyclo[13.8.0.03,12.06,11]tricosa-2,6,8,10-tetraen-22-yne-8,14-diol is CC[C@H]1Cc2cc(O)c(O[C@H]3C[C@@H](Cc4ccc[nH]4)C4=CCNC(N)=C4CSSC[C@H](CO)[C@@H]3O)cc2[C@H]2C[C@@H](O)[C@H]3[C@@H](OCCO)CCCC[C@@H](CCO)C#C[C@H]3C=C12.
What is the InChIKey of (1S,4S,12S,14R,15S,16S,21S)-9-[[(6R,7S,8S,10R)-15-amino-7-hydroxy-6-(hydroxymethyl)-10-(1H-pyrrol-2-ylmethyl)-3,4-dithia-14-azabicyclo[9.4.0]pentadeca-1(15),11-dien-8-yl]oxy]-4-ethyl-16-(2-hydroxyethoxy)-21-(2-hydroxyethyl)tetracyclo[13.8.0.03,12.06,11]tricosa-2,6,8,10-tetraen-22-yne-8,14-diol?
The InChIKey is LIKVIGVIUQIDBZ-ALGVHORNSA-N. The full InChI is InChI=1S/C47H65N3O8S2/c1-2-29-18-31-21-40(54)43(24-37(31)38-23-41(55)45-30(20-36(29)38)10-9-28(12-15-51)6-3-4-8-42(45)57-17-16-52)58-44-22-32(19-34-7-5-13-49-34)35-11-14-50-47(48)39(35)27-60-59-26-33(25-53)46(44)56/h5,7,11,13,20-21,24,28-30,32-33,38,41-42,44-46,49-56H,2-4,6,8,12,14-19,22-23,25-27,48H2,1H3/t28-,29+,30+,32-,33+,38+,41-,42+,44+,45+,46+/m1/s1.
What are the key properties of (1S,4S,12S,14R,15S,16S,21S)-9-[[(6R,7S,8S,10R)-15-amino-7-hydroxy-6-(hydroxymethyl)-10-(1H-pyrrol-2-ylmethyl)-3,4-dithia-14-azabicyclo[9.4.0]pentadeca-1(15),11-dien-8-yl]oxy]-4-ethyl-16-(2-hydroxyethoxy)-21-(2-hydroxyethyl)tetracyclo[13.8.0.03,12.06,11]tricosa-2,6,8,10-tetraen-22-yne-8,14-diol?
(1S,4S,12S,14R,15S,16S,21S)-9-[[(6R,7S,8S,10R)-15-amino-7-hydroxy-6-(hydroxymethyl)-10-(1H-pyrrol-2-ylmethyl)-3,4-dithia-14-azabicyclo[9.4.0]pentadeca-1(15),11-dien-8-yl]oxy]-4-ethyl-16-(2-hydroxyethoxy)-21-(2-hydroxyethyl)tetracyclo[13.8.0.03,12.06,11]tricosa-2,6,8,10-tetraen-22-yne-8,14-diol has a molecular weight of 864.18 g/mol, XLogP of 5.32, 11 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,12S,14R,15S,16S,21S)-9-[[(6R,7S,8S,10R)-15-amino-7-hydroxy-6-(hydroxymethyl)-10-(1H-pyrrol-2-ylmethyl)-3,4-dithia-14-azabicyclo[9.4.0]pentadeca-1(15),11-dien-8-yl]oxy]-4-ethyl-16-(2-hydroxyethoxy)-21-(2-hydroxyethyl)tetracyclo[13.8.0.03,12.06,11]tricosa-2,6,8,10-tetraen-22-yne-8,14-diol is sourced from PubChem (CID 163145292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).