(4S,7S,13R,22R)-22-(hydroxymethyl)-4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-1H-indol-3-yl)methyl]-13,18-dimethyl-16-methylidene-24-thia-3,6,9,12,15,18,21,26-octazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone

C40H44N10O9S — CID 11083408

IUPAC(4S,7S,13R,22R)-22-(hydroxymethyl)-4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-1H-indol-3-yl)methyl]-13,18-dimethyl-16-methylidene-24-thia-3,6,9,12,15,18,21,26-octazabicyclo[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)CNC(=O)[C@H](Cc2c[nH]c3cccc(OC)c23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2csc(n2)[C@@H](CO)NC(=O)CN(C)C1=O
InChIInChI=1S/C40H44N10O9S/c1-20-35(54)45-21(2)40(58)50(3)17-33(53)46-29(18-51)39-49-30(19-60-39)38(57)48-28(12-22-14-41-25-9-6-5-8-24(22)25)37(56)47-27(36(55)43-16-32(52)44-20)13-23-15-42-26-10-7-11-31(59-4)34(23)26/h5-11,14-15,19-20,27-29,41-42,51H,2,12-13,16-18H2,1,3-4H3,(H,43,55)(H,44,52)(H,45,54)(H,46,53)(H,47,56)(H,48,57)/t20-,27+,28+,29-/m1/s1
InChIKeyFJSMXOTZGJRIEU-GZAHMLPMSA-N
MW840.92 g/mol
LogP0.06
Rot. Bonds6

About (4S,7S,13R,22R)-22-(hydroxymethyl)-4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-1H-indol-3-yl)methyl]-13,18-dimethyl-16-methylidene-24-thia-3,6,9,12,15,18,21,26-octazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone

(4S,7S,13R,22R)-22-(hydroxymethyl)-4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-1H-indol-3-yl)methyl]-13,18-dimethyl-16-methylidene-24-thia-3,6,9,12,15,18,21,26-octazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone (PubChem CID 11083408) has the molecular formula C40H44N10O9S and a molecular weight of 840.92 g/mol. Its IUPAC name is (4S,7S,13R,22R)-22-(hydroxymethyl)-4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-1H-indol-3-yl)methyl]-13,18-dimethyl-16-methylidene-24-thia-3,6,9,12,15,18,21,26-octazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone.

Molecular Properties

Compound Name(4S,7S,13R,22R)-22-(hydroxymethyl)-4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-1H-indol-3-yl)methyl]-13,18-dimethyl-16-methylidene-24-thia-3,6,9,12,15,18,21,26-octazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone
PubChem CID11083408
Molecular FormulaC40H44N10O9S
Molecular Weight840.92 g/mol
Exact Mass840.30
IUPAC Name(4S,7S,13R,22R)-22-(hydroxymethyl)-4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-1H-indol-3-yl)methyl]-13,18-dimethyl-16-methylidene-24-thia-3,6,9,12,15,18,21,26-octazabicyclo[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)CNC(=O)[C@H](Cc2c[nH]c3cccc(OC)c23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2csc(n2)[C@@H](CO)NC(=O)CN(C)C1=O
InChIInChI=1S/C40H44N10O9S/c1-20-35(54)45-21(2)40(58)50(3)17-33(53)46-29(18-51)39-49-30(19-60-39)38(57)48-28(12-22-14-41-25-9-6-5-8-24(22)25)37(56)47-27(36(55)43-16-32(52)44-20)13-23-15-42-26-10-7-11-31(59-4)34(23)26/h5-11,14-15,19-20,27-29,41-42,51H,2,12-13,16-18H2,1,3-4H3,(H,43,55)(H,44,52)(H,45,54)(H,46,53)(H,47,56)(H,48,57)/t20-,27+,28+,29-/m1/s1
InChIKeyFJSMXOTZGJRIEU-GZAHMLPMSA-N
XLogP0.06
TPSA268.84 Ų
H-Bond Donors9
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500840.92
LogP ≤ 50.06
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (4S,7S,13R,22R)-22-(hydroxymethyl)-4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-1H-indol-3-yl)methyl]-13,18-dimethyl-16-methylidene-24-thia-3,6,9,12,15,18,21,26-octazabicyclo[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,13R,22R)-22-(hydroxymethyl)-4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-1H-indol-3-yl)methyl]-13,18-dimethyl-16-methylidene-24-thia-3,6,9,12,15,18,21,26-octazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone?
The IUPAC name of (4S,7S,13R,22R)-22-(hydroxymethyl)-4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-1H-indol-3-yl)methyl]-13,18-dimethyl-16-methylidene-24-thia-3,6,9,12,15,18,21,26-octazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone (CID 11083408) is (4S,7S,13R,22R)-22-(hydroxymethyl)-4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-1H-indol-3-yl)methyl]-13,18-dimethyl-16-methylidene-24-thia-3,6,9,12,15,18,21,26-octazabicyclo[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,13R,22R)-22-(hydroxymethyl)-4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-1H-indol-3-yl)methyl]-13,18-dimethyl-16-methylidene-24-thia-3,6,9,12,15,18,21,26-octazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone?
The canonical SMILES for (4S,7S,13R,22R)-22-(hydroxymethyl)-4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-1H-indol-3-yl)methyl]-13,18-dimethyl-16-methylidene-24-thia-3,6,9,12,15,18,21,26-octazabicyclo[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)CNC(=O)[C@H](Cc2c[nH]c3cccc(OC)c23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2csc(n2)[C@@H](CO)NC(=O)CN(C)C1=O.
What is the InChIKey of (4S,7S,13R,22R)-22-(hydroxymethyl)-4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-1H-indol-3-yl)methyl]-13,18-dimethyl-16-methylidene-24-thia-3,6,9,12,15,18,21,26-octazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone?
The InChIKey is FJSMXOTZGJRIEU-GZAHMLPMSA-N. The full InChI is InChI=1S/C40H44N10O9S/c1-20-35(54)45-21(2)40(58)50(3)17-33(53)46-29(18-51)39-49-30(19-60-39)38(57)48-28(12-22-14-41-25-9-6-5-8-24(22)25)37(56)47-27(36(55)43-16-32(52)44-20)13-23-15-42-26-10-7-11-31(59-4)34(23)26/h5-11,14-15,19-20,27-29,41-42,51H,2,12-13,16-18H2,1,3-4H3,(H,43,55)(H,44,52)(H,45,54)(H,46,53)(H,47,56)(H,48,57)/t20-,27+,28+,29-/m1/s1.
What are the key properties of (4S,7S,13R,22R)-22-(hydroxymethyl)-4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-1H-indol-3-yl)methyl]-13,18-dimethyl-16-methylidene-24-thia-3,6,9,12,15,18,21,26-octazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone?
(4S,7S,13R,22R)-22-(hydroxymethyl)-4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-1H-indol-3-yl)methyl]-13,18-dimethyl-16-methylidene-24-thia-3,6,9,12,15,18,21,26-octazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone has a molecular weight of 840.92 g/mol, XLogP of 0.06, 6 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7S,13R,22R)-22-(hydroxymethyl)-4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-1H-indol-3-yl)methyl]-13,18-dimethyl-16-methylidene-24-thia-3,6,9,12,15,18,21,26-octazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone is sourced from PubChem (CID 11083408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).