(3S,6S,9S,20S,23S,26S)-3,20-bis[(4-hydroxyphenyl)methyl]-6,23-bis(1H-indol-3-ylmethyl)-1,4,7,18,21,24-hexazapentacyclo[24.8.0.09,18.011,16.028,33]tetratriaconta-11,13,15,28,30,32-hexaene-2,5,8,19,22,25-hexone

C60H56N8O8 — CID 101353219

IUPAC(3S,6S,9S,20S,23S,26S)-3,20-bis[(4-hydroxyphenyl)methyl]-6,23-bis(1H-indol-3-ylmethyl)-1,4,7,18,21,24-hexazapentacyclo[24.8.0.09,18.011,16.028,33]tetratriaconta-11,13,15,28,30,32-hexaene-2,5,8,19,22,25-hexone
SMILESO=C1N[C@@H](Cc2ccc(O)cc2)C(=O)N2Cc3ccccc3C[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2Cc3ccccc3C[C@H]2C(=O)N[C@H]1Cc1c[nH]c2ccccc12
InChIInChI=1S/C60H56N8O8/c69-43-21-17-35(18-22-43)25-51-59(75)67-33-39-11-3-1-9-37(39)29-53(67)57(73)63-49(27-41-31-61-47-15-7-5-13-45(41)47)55(71)66-52(26-36-19-23-44(70)24-20-36)60(76)68-34-40-12-4-2-10-38(40)30-54(68)58(74)64-50(56(72)65-51)28-42-32-62-48-16-8-6-14-46(42)48/h1-24,31-32,49-54,61-62,69-70H,25-30,33-34H2,(H,63,73)(H,64,74)(H,65,72)(H,66,71)/t49-,50-,51-,52-,53-,54-/m0/s1
InChIKeyUGTMGLWHQITFGD-ZOPNQXNNSA-N
MW1017.16 g/mol
LogP5.19
Rot. Bonds8

About (3S,6S,9S,20S,23S,26S)-3,20-bis[(4-hydroxyphenyl)methyl]-6,23-bis(1H-indol-3-ylmethyl)-1,4,7,18,21,24-hexazapentacyclo[24.8.0.09,18.011,16.028,33]tetratriaconta-11,13,15,28,30,32-hexaene-2,5,8,19,22,25-hexone

(3S,6S,9S,20S,23S,26S)-3,20-bis[(4-hydroxyphenyl)methyl]-6,23-bis(1H-indol-3-ylmethyl)-1,4,7,18,21,24-hexazapentacyclo[24.8.0.09,18.011,16.028,33]tetratriaconta-11,13,15,28,30,32-hexaene-2,5,8,19,22,25-hexone (PubChem CID 101353219) has the molecular formula C60H56N8O8 and a molecular weight of 1017.16 g/mol. Its IUPAC name is (3S,6S,9S,20S,23S,26S)-3,20-bis[(4-hydroxyphenyl)methyl]-6,23-bis(1H-indol-3-ylmethyl)-1,4,7,18,21,24-hexazapentacyclo[24.8.0.09,18.011,16.028,33]tetratriaconta-11,13,15,28,30,32-hexaene-2,5,8,19,22,25-hexone.

Molecular Properties

Compound Name(3S,6S,9S,20S,23S,26S)-3,20-bis[(4-hydroxyphenyl)methyl]-6,23-bis(1H-indol-3-ylmethyl)-1,4,7,18,21,24-hexazapentacyclo[24.8.0.09,18.011,16.028,33]tetratriaconta-11,13,15,28,30,32-hexaene-2,5,8,19,22,25-hexone
PubChem CID101353219
Molecular FormulaC60H56N8O8
Molecular Weight1017.16 g/mol
Exact Mass1016.42
IUPAC Name(3S,6S,9S,20S,23S,26S)-3,20-bis[(4-hydroxyphenyl)methyl]-6,23-bis(1H-indol-3-ylmethyl)-1,4,7,18,21,24-hexazapentacyclo[24.8.0.09,18.011,16.028,33]tetratriaconta-11,13,15,28,30,32-hexaene-2,5,8,19,22,25-hexone
SMILESO=C1N[C@@H](Cc2ccc(O)cc2)C(=O)N2Cc3ccccc3C[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2Cc3ccccc3C[C@H]2C(=O)N[C@H]1Cc1c[nH]c2ccccc12
InChIInChI=1S/C60H56N8O8/c69-43-21-17-35(18-22-43)25-51-59(75)67-33-39-11-3-1-9-37(39)29-53(67)57(73)63-49(27-41-31-61-47-15-7-5-13-45(41)47)55(71)66-52(26-36-19-23-44(70)24-20-36)60(76)68-34-40-12-4-2-10-38(40)30-54(68)58(74)64-50(56(72)65-51)28-42-32-62-48-16-8-6-14-46(42)48/h1-24,31-32,49-54,61-62,69-70H,25-30,33-34H2,(H,63,73)(H,64,74)(H,65,72)(H,66,71)/t49-,50-,51-,52-,53-,54-/m0/s1
InChIKeyUGTMGLWHQITFGD-ZOPNQXNNSA-N
XLogP5.19
TPSA229.06 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001017.16
LogP ≤ 55.19
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze (3S,6S,9S,20S,23S,26S)-3,20-bis[(4-hydroxyphenyl)methyl]-6,23-bis(1H-indol-3-ylmethyl)-1,4,7,18,21,24-hexazapentacyclo[24.8.0.09,18.011,16.028,33]tetratriaconta-11,13,15,28,30,32-hexaene-2,5,8,19,22,25-hexone with MolForge

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(3S,6S,9S,12R,14S)-3,9-dibenzyl-6-(1H-indol-3-ylmethyl)-14-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
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9-benzyl-6-(1H-indol-3-ylmethyl)-3-[(4-methoxyphenyl)methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
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2-amino-N-[(3S,6R,9S,12R,14R)-3,9-dibenzyl-6-(1H-indol-3-ylmethyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-14-yl]acetamide
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Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,20S,23S,26S)-3,20-bis[(4-hydroxyphenyl)methyl]-6,23-bis(1H-indol-3-ylmethyl)-1,4,7,18,21,24-hexazapentacyclo[24.8.0.09,18.011,16.028,33]tetratriaconta-11,13,15,28,30,32-hexaene-2,5,8,19,22,25-hexone?
The IUPAC name of (3S,6S,9S,20S,23S,26S)-3,20-bis[(4-hydroxyphenyl)methyl]-6,23-bis(1H-indol-3-ylmethyl)-1,4,7,18,21,24-hexazapentacyclo[24.8.0.09,18.011,16.028,33]tetratriaconta-11,13,15,28,30,32-hexaene-2,5,8,19,22,25-hexone (CID 101353219) is (3S,6S,9S,20S,23S,26S)-3,20-bis[(4-hydroxyphenyl)methyl]-6,23-bis(1H-indol-3-ylmethyl)-1,4,7,18,21,24-hexazapentacyclo[24.8.0.09,18.011,16.028,33]tetratriaconta-11,13,15,28,30,32-hexaene-2,5,8,19,22,25-hexone.
What is the SMILES notation for (3S,6S,9S,20S,23S,26S)-3,20-bis[(4-hydroxyphenyl)methyl]-6,23-bis(1H-indol-3-ylmethyl)-1,4,7,18,21,24-hexazapentacyclo[24.8.0.09,18.011,16.028,33]tetratriaconta-11,13,15,28,30,32-hexaene-2,5,8,19,22,25-hexone?
The canonical SMILES for (3S,6S,9S,20S,23S,26S)-3,20-bis[(4-hydroxyphenyl)methyl]-6,23-bis(1H-indol-3-ylmethyl)-1,4,7,18,21,24-hexazapentacyclo[24.8.0.09,18.011,16.028,33]tetratriaconta-11,13,15,28,30,32-hexaene-2,5,8,19,22,25-hexone is O=C1N[C@@H](Cc2ccc(O)cc2)C(=O)N2Cc3ccccc3C[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2Cc3ccccc3C[C@H]2C(=O)N[C@H]1Cc1c[nH]c2ccccc12.
What is the InChIKey of (3S,6S,9S,20S,23S,26S)-3,20-bis[(4-hydroxyphenyl)methyl]-6,23-bis(1H-indol-3-ylmethyl)-1,4,7,18,21,24-hexazapentacyclo[24.8.0.09,18.011,16.028,33]tetratriaconta-11,13,15,28,30,32-hexaene-2,5,8,19,22,25-hexone?
The InChIKey is UGTMGLWHQITFGD-ZOPNQXNNSA-N. The full InChI is InChI=1S/C60H56N8O8/c69-43-21-17-35(18-22-43)25-51-59(75)67-33-39-11-3-1-9-37(39)29-53(67)57(73)63-49(27-41-31-61-47-15-7-5-13-45(41)47)55(71)66-52(26-36-19-23-44(70)24-20-36)60(76)68-34-40-12-4-2-10-38(40)30-54(68)58(74)64-50(56(72)65-51)28-42-32-62-48-16-8-6-14-46(42)48/h1-24,31-32,49-54,61-62,69-70H,25-30,33-34H2,(H,63,73)(H,64,74)(H,65,72)(H,66,71)/t49-,50-,51-,52-,53-,54-/m0/s1.
What are the key properties of (3S,6S,9S,20S,23S,26S)-3,20-bis[(4-hydroxyphenyl)methyl]-6,23-bis(1H-indol-3-ylmethyl)-1,4,7,18,21,24-hexazapentacyclo[24.8.0.09,18.011,16.028,33]tetratriaconta-11,13,15,28,30,32-hexaene-2,5,8,19,22,25-hexone?
(3S,6S,9S,20S,23S,26S)-3,20-bis[(4-hydroxyphenyl)methyl]-6,23-bis(1H-indol-3-ylmethyl)-1,4,7,18,21,24-hexazapentacyclo[24.8.0.09,18.011,16.028,33]tetratriaconta-11,13,15,28,30,32-hexaene-2,5,8,19,22,25-hexone has a molecular weight of 1017.16 g/mol, XLogP of 5.19, 8 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,9S,20S,23S,26S)-3,20-bis[(4-hydroxyphenyl)methyl]-6,23-bis(1H-indol-3-ylmethyl)-1,4,7,18,21,24-hexazapentacyclo[24.8.0.09,18.011,16.028,33]tetratriaconta-11,13,15,28,30,32-hexaene-2,5,8,19,22,25-hexone is sourced from PubChem (CID 101353219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).