(1S,1'S,4S,11'S,12S,14R,14'S,15R,15'R,16S,18'S,19S,19'R,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-19-[[(2S)-2-hydroxypropyl]amino]-18'-phenylspiro[tetracyclo[13.8.0.03,12.06,11]tricosa-2,6,8,10-tetraen-22-yne-21,16'-tetracyclo[9.7.1.03,8.015,19]nonadeca-3,5,7-triene]-8,14,14',16-tetrol

C70H90N4O8S2 — CID 163164162

IUPAC(1S,1'S,4S,11'S,12S,14R,14'S,15R,15'R,16S,18'S,19S,19'R,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-19-[[(2S)-2-hydroxypropyl]amino]-18'-phenylspiro[tetracyclo[13.8.0.03,12.06,11]tricosa-2,6,8,10-tetraen-22-yne-21,16'-tetracyclo[9.7.1.03,8.015,19]nonadeca-3,5,7-triene]-8,14,14',16-tetrol
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](C#C[C@]4(C[C@@H](NC[C@H](C)O)CC[C@@H]3O)C[C@H](c3ccccc3)[C@H]3Cc5ccccc5CC[C@H]5CC[C@H](O)[C@@H]4[C@H]53)C=C12
InChIInChI=1S/C70H90N4O8S2/c1-3-41-26-47-30-61(79)63(82-64-31-48(27-50-14-9-24-72-50)52-22-25-73-69(71)58(52)39-84-83-38-49(37-75)68(64)81)33-54(47)55-32-62(80)66-46(29-53(41)55)21-23-70(34-51(18-20-59(66)77)74-36-40(2)76)35-57(43-11-5-4-6-12-43)56-28-45-13-8-7-10-42(45)15-16-44-17-19-60(78)67(70)65(44)56/h4-14,22,24,29-30,33,40-41,44,46,48-49,51,55-57,59-60,62,64-68,72-81H,3,15-20,25-28,31-32,34-39,71H2,1-2H3/t40-,41-,44-,46-,48+,49-,51-,55-,56+,57+,59-,60-,62+,64-,65+,66+,67+,68-,70-/m0/s1
InChIKeySBYPYJJOPRROPP-VHGOHDQUSA-N
MW1179.64 g/mol
LogP9.24
Rot. Bonds10

About (1S,1'S,4S,11'S,12S,14R,14'S,15R,15'R,16S,18'S,19S,19'R,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-19-[[(2S)-2-hydroxypropyl]amino]-18'-phenylspiro[tetracyclo[13.8.0.03,12.06,11]tricosa-2,6,8,10-tetraen-22-yne-21,16'-tetracyclo[9.7.1.03,8.015,19]nonadeca-3,5,7-triene]-8,14,14',16-tetrol

(1S,1'S,4S,11'S,12S,14R,14'S,15R,15'R,16S,18'S,19S,19'R,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-19-[[(2S)-2-hydroxypropyl]amino]-18'-phenylspiro[tetracyclo[13.8.0.03,12.06,11]tricosa-2,6,8,10-tetraen-22-yne-21,16'-tetracyclo[9.7.1.03,8.015,19]nonadeca-3,5,7-triene]-8,14,14',16-tetrol (PubChem CID 163164162) has the molecular formula C70H90N4O8S2 and a molecular weight of 1179.64 g/mol. Its IUPAC name is (1S,1'S,4S,11'S,12S,14R,14'S,15R,15'R,16S,18'S,19S,19'R,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-19-[[(2S)-2-hydroxypropyl]amino]-18'-phenylspiro[tetracyclo[13.8.0.03,12.06,11]tricosa-2,6,8,10-tetraen-22-yne-21,16'-tetracyclo[9.7.1.03,8.015,19]nonadeca-3,5,7-triene]-8,14,14',16-tetrol.

Molecular Properties

Compound Name(1S,1'S,4S,11'S,12S,14R,14'S,15R,15'R,16S,18'S,19S,19'R,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-19-[[(2S)-2-hydroxypropyl]amino]-18'-phenylspiro[tetracyclo[13.8.0.03,12.06,11]tricosa-2,6,8,10-tetraen-22-yne-21,16'-tetracyclo[9.7.1.03,8.015,19]nonadeca-3,5,7-triene]-8,14,14',16-tetrol
PubChem CID163164162
Molecular FormulaC70H90N4O8S2
Molecular Weight1179.64 g/mol
Exact Mass1178.62
IUPAC Name(1S,1'S,4S,11'S,12S,14R,14'S,15R,15'R,16S,18'S,19S,19'R,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-19-[[(2S)-2-hydroxypropyl]amino]-18'-phenylspiro[tetracyclo[13.8.0.03,12.06,11]tricosa-2,6,8,10-tetraen-22-yne-21,16'-tetracyclo[9.7.1.03,8.015,19]nonadeca-3,5,7-triene]-8,14,14',16-tetrol
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](C#C[C@]4(C[C@@H](NC[C@H](C)O)CC[C@@H]3O)C[C@H](c3ccccc3)[C@H]3Cc5ccccc5CC[C@H]5CC[C@H](O)[C@@H]4[C@H]53)C=C12
InChIInChI=1S/C70H90N4O8S2/c1-3-41-26-47-30-61(79)63(82-64-31-48(27-50-14-9-24-72-50)52-22-25-73-69(71)58(52)39-84-83-38-49(37-75)68(64)81)33-54(47)55-32-62(80)66-46(29-53(41)55)21-23-70(34-51(18-20-59(66)77)74-36-40(2)76)35-57(43-11-5-4-6-12-43)56-28-45-13-8-7-10-42(45)15-16-44-17-19-60(78)67(70)65(44)56/h4-14,22,24,29-30,33,40-41,44,46,48-49,51,55-57,59-60,62,64-68,72-81H,3,15-20,25-28,31-32,34-39,71H2,1-2H3/t40-,41-,44-,46-,48+,49-,51-,55-,56+,57+,59-,60-,62+,64-,65+,66+,67+,68-,70-/m0/s1
InChIKeySBYPYJJOPRROPP-VHGOHDQUSA-N
XLogP9.24
TPSA216.71 Ų
H-Bond Donors11
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms84
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001179.64
LogP ≤ 59.24
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1013

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,1'S,4S,11'S,12S,14R,14'S,15R,15'R,16S,18'S,19S,19'R,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-19-[[(2S)-2-hydroxypropyl]amino]-18'-phenylspiro[tetracyclo[13.8.0.03,12.06,11]tricosa-2,6,8,10-tetraen-22-yne-21,16'-tetracyclo[9.7.1.03,8.015,19]nonadeca-3,5,7-triene]-8,14,14',16-tetrol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,1'S,4S,11'S,12S,14R,14'S,15R,15'R,16S,18'S,19S,19'R,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-19-[[(2S)-2-hydroxypropyl]amino]-18'-phenylspiro[tetracyclo[13.8.0.03,12.06,11]tricosa-2,6,8,10-tetraen-22-yne-21,16'-tetracyclo[9.7.1.03,8.015,19]nonadeca-3,5,7-triene]-8,14,14',16-tetrol?
The IUPAC name of (1S,1'S,4S,11'S,12S,14R,14'S,15R,15'R,16S,18'S,19S,19'R,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-19-[[(2S)-2-hydroxypropyl]amino]-18'-phenylspiro[tetracyclo[13.8.0.03,12.06,11]tricosa-2,6,8,10-tetraen-22-yne-21,16'-tetracyclo[9.7.1.03,8.015,19]nonadeca-3,5,7-triene]-8,14,14',16-tetrol (CID 163164162) is (1S,1'S,4S,11'S,12S,14R,14'S,15R,15'R,16S,18'S,19S,19'R,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-19-[[(2S)-2-hydroxypropyl]amino]-18'-phenylspiro[tetracyclo[13.8.0.03,12.06,11]tricosa-2,6,8,10-tetraen-22-yne-21,16'-tetracyclo[9.7.1.03,8.015,19]nonadeca-3,5,7-triene]-8,14,14',16-tetrol.
What is the SMILES notation for (1S,1'S,4S,11'S,12S,14R,14'S,15R,15'R,16S,18'S,19S,19'R,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-19-[[(2S)-2-hydroxypropyl]amino]-18'-phenylspiro[tetracyclo[13.8.0.03,12.06,11]tricosa-2,6,8,10-tetraen-22-yne-21,16'-tetracyclo[9.7.1.03,8.015,19]nonadeca-3,5,7-triene]-8,14,14',16-tetrol?
The canonical SMILES for (1S,1'S,4S,11'S,12S,14R,14'S,15R,15'R,16S,18'S,19S,19'R,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-19-[[(2S)-2-hydroxypropyl]amino]-18'-phenylspiro[tetracyclo[13.8.0.03,12.06,11]tricosa-2,6,8,10-tetraen-22-yne-21,16'-tetracyclo[9.7.1.03,8.015,19]nonadeca-3,5,7-triene]-8,14,14',16-tetrol 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](C#C[C@]4(C[C@@H](NC[C@H](C)O)CC[C@@H]3O)C[C@H](c3ccccc3)[C@H]3Cc5ccccc5CC[C@H]5CC[C@H](O)[C@@H]4[C@H]53)C=C12.
What is the InChIKey of (1S,1'S,4S,11'S,12S,14R,14'S,15R,15'R,16S,18'S,19S,19'R,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-19-[[(2S)-2-hydroxypropyl]amino]-18'-phenylspiro[tetracyclo[13.8.0.03,12.06,11]tricosa-2,6,8,10-tetraen-22-yne-21,16'-tetracyclo[9.7.1.03,8.015,19]nonadeca-3,5,7-triene]-8,14,14',16-tetrol?
The InChIKey is SBYPYJJOPRROPP-VHGOHDQUSA-N. The full InChI is InChI=1S/C70H90N4O8S2/c1-3-41-26-47-30-61(79)63(82-64-31-48(27-50-14-9-24-72-50)52-22-25-73-69(71)58(52)39-84-83-38-49(37-75)68(64)81)33-54(47)55-32-62(80)66-46(29-53(41)55)21-23-70(34-51(18-20-59(66)77)74-36-40(2)76)35-57(43-11-5-4-6-12-43)56-28-45-13-8-7-10-42(45)15-16-44-17-19-60(78)67(70)65(44)56/h4-14,22,24,29-30,33,40-41,44,46,48-49,51,55-57,59-60,62,64-68,72-81H,3,15-20,25-28,31-32,34-39,71H2,1-2H3/t40-,41-,44-,46-,48+,49-,51-,55-,56+,57+,59-,60-,62+,64-,65+,66+,67+,68-,70-/m0/s1.
What are the key properties of (1S,1'S,4S,11'S,12S,14R,14'S,15R,15'R,16S,18'S,19S,19'R,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-19-[[(2S)-2-hydroxypropyl]amino]-18'-phenylspiro[tetracyclo[13.8.0.03,12.06,11]tricosa-2,6,8,10-tetraen-22-yne-21,16'-tetracyclo[9.7.1.03,8.015,19]nonadeca-3,5,7-triene]-8,14,14',16-tetrol?
(1S,1'S,4S,11'S,12S,14R,14'S,15R,15'R,16S,18'S,19S,19'R,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-19-[[(2S)-2-hydroxypropyl]amino]-18'-phenylspiro[tetracyclo[13.8.0.03,12.06,11]tricosa-2,6,8,10-tetraen-22-yne-21,16'-tetracyclo[9.7.1.03,8.015,19]nonadeca-3,5,7-triene]-8,14,14',16-tetrol has a molecular weight of 1179.64 g/mol, XLogP of 9.24, 10 rotatable bonds, 11 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,1'S,4S,11'S,12S,14R,14'S,15R,15'R,16S,18'S,19S,19'R,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-19-[[(2S)-2-hydroxypropyl]amino]-18'-phenylspiro[tetracyclo[13.8.0.03,12.06,11]tricosa-2,6,8,10-tetraen-22-yne-21,16'-tetracyclo[9.7.1.03,8.015,19]nonadeca-3,5,7-triene]-8,14,14',16-tetrol is sourced from PubChem (CID 163164162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).