(4S,7S,10R,13R,22R)-22-(hydroxymethyl)-4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-1H-indol-3-yl)methyl]-10,13,18-trimethyl-16-methylidene-24-thia-3,6,12,15,18,26-hexazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone;(4S,7S,10S,13R,22R)-22-(hydroxymethyl)-4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-1H-indol-3-yl)methyl]-10,13,18-trimethyl-16-methylidene-24-thia-3,6,12,15,18,26-hexazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone

C86H96N16O18S2 — CID 157489080

IUPAC(4S,7S,10R,13R,22R)-22-(hydroxymethyl)-4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-1H-indol-3-yl)methyl]-10,13,18-trimethyl-16-methylidene-24-thia-3,6,12,15,18,26-hexazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone;(4S,7S,10S,13R,22R)-22-(hydroxymethyl)-4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-1H-indol-3-yl)methyl]-10,13,18-trimethyl-16-methylidene-24-thia-3,6,12,15,18,26-hexazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone
SMILESC=C1NC(=O)[C@@H](C)NC(=O)[C@@H](C)CC(=O)[C@H](Cc2c[nH]c3cccc(OC)c23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2csc(n2)[C@@H](CO)CC(=O)CN(C)C1=O.C=C1NC(=O)[C@@H](C)NC(=O)[C@H](C)CC(=O)[C@H](Cc2c[nH]c3cccc(OC)c23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2csc(n2)[C@@H](CO)CC(=O)CN(C)C1=O
InChIInChI=1S/2C43H48N8O9S/c2*1-22-13-35(54)32(16-26-18-45-31-11-8-12-36(60-5)37(26)31)48-40(57)33(15-25-17-44-30-10-7-6-9-29(25)30)49-41(58)34-21-61-42(50-34)27(20-52)14-28(53)19-51(4)43(59)24(3)47-39(56)23(2)46-38(22)55/h2*6-12,17-18,21-23,27,32-33,44-45,52H,3,13-16,19-20H2,1-2,4-5H3,(H,46,55)(H,47,56)(H,48,57)(H,49,58)/t22-,23+,27+,32-,33-;22-,23-,27-,32+,33+/m01/s1
InChIKeyBXBCHNLLMHOWBN-BYWAHPAYSA-N
MW1705.94 g/mol
LogP4.84
Rot. Bonds12

About (4S,7S,10R,13R,22R)-22-(hydroxymethyl)-4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-1H-indol-3-yl)methyl]-10,13,18-trimethyl-16-methylidene-24-thia-3,6,12,15,18,26-hexazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone;(4S,7S,10S,13R,22R)-22-(hydroxymethyl)-4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-1H-indol-3-yl)methyl]-10,13,18-trimethyl-16-methylidene-24-thia-3,6,12,15,18,26-hexazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone

(4S,7S,10R,13R,22R)-22-(hydroxymethyl)-4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-1H-indol-3-yl)methyl]-10,13,18-trimethyl-16-methylidene-24-thia-3,6,12,15,18,26-hexazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone;(4S,7S,10S,13R,22R)-22-(hydroxymethyl)-4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-1H-indol-3-yl)methyl]-10,13,18-trimethyl-16-methylidene-24-thia-3,6,12,15,18,26-hexazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone (PubChem CID 157489080) has the molecular formula C86H96N16O18S2 and a molecular weight of 1705.94 g/mol. Its IUPAC name is (4S,7S,10R,13R,22R)-22-(hydroxymethyl)-4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-1H-indol-3-yl)methyl]-10,13,18-trimethyl-16-methylidene-24-thia-3,6,12,15,18,26-hexazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone;(4S,7S,10S,13R,22R)-22-(hydroxymethyl)-4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-1H-indol-3-yl)methyl]-10,13,18-trimethyl-16-methylidene-24-thia-3,6,12,15,18,26-hexazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone.

Molecular Properties

Compound Name(4S,7S,10R,13R,22R)-22-(hydroxymethyl)-4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-1H-indol-3-yl)methyl]-10,13,18-trimethyl-16-methylidene-24-thia-3,6,12,15,18,26-hexazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone;(4S,7S,10S,13R,22R)-22-(hydroxymethyl)-4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-1H-indol-3-yl)methyl]-10,13,18-trimethyl-16-methylidene-24-thia-3,6,12,15,18,26-hexazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone
PubChem CID157489080
Molecular FormulaC86H96N16O18S2
Molecular Weight1705.94 g/mol
Exact Mass1704.65
IUPAC Name(4S,7S,10R,13R,22R)-22-(hydroxymethyl)-4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-1H-indol-3-yl)methyl]-10,13,18-trimethyl-16-methylidene-24-thia-3,6,12,15,18,26-hexazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone;(4S,7S,10S,13R,22R)-22-(hydroxymethyl)-4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-1H-indol-3-yl)methyl]-10,13,18-trimethyl-16-methylidene-24-thia-3,6,12,15,18,26-hexazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone
SMILESC=C1NC(=O)[C@@H](C)NC(=O)[C@@H](C)CC(=O)[C@H](Cc2c[nH]c3cccc(OC)c23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2csc(n2)[C@@H](CO)CC(=O)CN(C)C1=O.C=C1NC(=O)[C@@H](C)NC(=O)[C@H](C)CC(=O)[C@H](Cc2c[nH]c3cccc(OC)c23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2csc(n2)[C@@H](CO)CC(=O)CN(C)C1=O
InChIInChI=1S/2C43H48N8O9S/c2*1-22-13-35(54)32(16-26-18-45-31-11-8-12-36(60-5)37(26)31)48-40(57)33(15-25-17-44-30-10-7-6-9-29(25)30)49-41(58)34-21-61-42(50-34)27(20-52)14-28(53)19-51(4)43(59)24(3)47-39(56)23(2)46-38(22)55/h2*6-12,17-18,21-23,27,32-33,44-45,52H,3,13-16,19-20H2,1-2,4-5H3,(H,46,55)(H,47,56)(H,48,57)(H,49,58)/t22-,23+,27+,32-,33-;22-,23-,27-,32+,33+/m01/s1
InChIKeyBXBCHNLLMHOWBN-BYWAHPAYSA-N
XLogP4.84
TPSA489.56 Ų
H-Bond Donors14
H-Bond Acceptors22
Rotatable Bonds12
Heavy Atoms122
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001705.94
LogP ≤ 54.84
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (4S,7S,10R,13R,22R)-22-(hydroxymethyl)-4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-1H-indol-3-yl)methyl]-10,13,18-trimethyl-16-methylidene-24-thia-3,6,12,15,18,26-hexazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone;(4S,7S,10S,13R,22R)-22-(hydroxymethyl)-4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-1H-indol-3-yl)methyl]-10,13,18-trimethyl-16-methylidene-24-thia-3,6,12,15,18,26-hexazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,7S,10R,13R,22R)-22-(hydroxymethyl)-4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-1H-indol-3-yl)methyl]-10,13,18-trimethyl-16-methylidene-24-thia-3,6,12,15,18,26-hexazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone;(4S,7S,10S,13R,22R)-22-(hydroxymethyl)-4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-1H-indol-3-yl)methyl]-10,13,18-trimethyl-16-methylidene-24-thia-3,6,12,15,18,26-hexazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone?
The IUPAC name of (4S,7S,10R,13R,22R)-22-(hydroxymethyl)-4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-1H-indol-3-yl)methyl]-10,13,18-trimethyl-16-methylidene-24-thia-3,6,12,15,18,26-hexazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone;(4S,7S,10S,13R,22R)-22-(hydroxymethyl)-4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-1H-indol-3-yl)methyl]-10,13,18-trimethyl-16-methylidene-24-thia-3,6,12,15,18,26-hexazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone (CID 157489080) is (4S,7S,10R,13R,22R)-22-(hydroxymethyl)-4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-1H-indol-3-yl)methyl]-10,13,18-trimethyl-16-methylidene-24-thia-3,6,12,15,18,26-hexazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone;(4S,7S,10S,13R,22R)-22-(hydroxymethyl)-4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-1H-indol-3-yl)methyl]-10,13,18-trimethyl-16-methylidene-24-thia-3,6,12,15,18,26-hexazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone.
What is the SMILES notation for (4S,7S,10R,13R,22R)-22-(hydroxymethyl)-4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-1H-indol-3-yl)methyl]-10,13,18-trimethyl-16-methylidene-24-thia-3,6,12,15,18,26-hexazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone;(4S,7S,10S,13R,22R)-22-(hydroxymethyl)-4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-1H-indol-3-yl)methyl]-10,13,18-trimethyl-16-methylidene-24-thia-3,6,12,15,18,26-hexazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone?
The canonical SMILES for (4S,7S,10R,13R,22R)-22-(hydroxymethyl)-4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-1H-indol-3-yl)methyl]-10,13,18-trimethyl-16-methylidene-24-thia-3,6,12,15,18,26-hexazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone;(4S,7S,10S,13R,22R)-22-(hydroxymethyl)-4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-1H-indol-3-yl)methyl]-10,13,18-trimethyl-16-methylidene-24-thia-3,6,12,15,18,26-hexazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone is C=C1NC(=O)[C@@H](C)NC(=O)[C@@H](C)CC(=O)[C@H](Cc2c[nH]c3cccc(OC)c23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2csc(n2)[C@@H](CO)CC(=O)CN(C)C1=O.C=C1NC(=O)[C@@H](C)NC(=O)[C@H](C)CC(=O)[C@H](Cc2c[nH]c3cccc(OC)c23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2csc(n2)[C@@H](CO)CC(=O)CN(C)C1=O.
What is the InChIKey of (4S,7S,10R,13R,22R)-22-(hydroxymethyl)-4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-1H-indol-3-yl)methyl]-10,13,18-trimethyl-16-methylidene-24-thia-3,6,12,15,18,26-hexazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone;(4S,7S,10S,13R,22R)-22-(hydroxymethyl)-4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-1H-indol-3-yl)methyl]-10,13,18-trimethyl-16-methylidene-24-thia-3,6,12,15,18,26-hexazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone?
The InChIKey is BXBCHNLLMHOWBN-BYWAHPAYSA-N. The full InChI is InChI=1S/2C43H48N8O9S/c2*1-22-13-35(54)32(16-26-18-45-31-11-8-12-36(60-5)37(26)31)48-40(57)33(15-25-17-44-30-10-7-6-9-29(25)30)49-41(58)34-21-61-42(50-34)27(20-52)14-28(53)19-51(4)43(59)24(3)47-39(56)23(2)46-38(22)55/h2*6-12,17-18,21-23,27,32-33,44-45,52H,3,13-16,19-20H2,1-2,4-5H3,(H,46,55)(H,47,56)(H,48,57)(H,49,58)/t22-,23+,27+,32-,33-;22-,23-,27-,32+,33+/m01/s1.
What are the key properties of (4S,7S,10R,13R,22R)-22-(hydroxymethyl)-4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-1H-indol-3-yl)methyl]-10,13,18-trimethyl-16-methylidene-24-thia-3,6,12,15,18,26-hexazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone;(4S,7S,10S,13R,22R)-22-(hydroxymethyl)-4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-1H-indol-3-yl)methyl]-10,13,18-trimethyl-16-methylidene-24-thia-3,6,12,15,18,26-hexazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone?
(4S,7S,10R,13R,22R)-22-(hydroxymethyl)-4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-1H-indol-3-yl)methyl]-10,13,18-trimethyl-16-methylidene-24-thia-3,6,12,15,18,26-hexazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone;(4S,7S,10S,13R,22R)-22-(hydroxymethyl)-4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-1H-indol-3-yl)methyl]-10,13,18-trimethyl-16-methylidene-24-thia-3,6,12,15,18,26-hexazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone has a molecular weight of 1705.94 g/mol, XLogP of 4.84, 12 rotatable bonds, 14 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7S,10R,13R,22R)-22-(hydroxymethyl)-4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-1H-indol-3-yl)methyl]-10,13,18-trimethyl-16-methylidene-24-thia-3,6,12,15,18,26-hexazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone;(4S,7S,10S,13R,22R)-22-(hydroxymethyl)-4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-1H-indol-3-yl)methyl]-10,13,18-trimethyl-16-methylidene-24-thia-3,6,12,15,18,26-hexazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone is sourced from PubChem (CID 157489080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).