(4S,7S,13R,22R)-4,7-bis(1H-indol-3-ylmethyl)-13,18,22-trimethyl-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

C39H42N10O7S — CID 11093995

IUPAC(4S,7S,13R,22R)-4,7-bis(1H-indol-3-ylmethyl)-13,18,22-trimethyl-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]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2csc(n2)[C@@H](C)NC(=O)CN(C)C1=O
InChIInChI=1S/C39H42N10O7S/c1-20-34(52)45-22(3)39(56)49(4)18-33(51)44-21(2)38-48-31(19-57-38)37(55)47-30(14-24-16-41-28-12-8-6-10-26(24)28)36(54)46-29(35(53)42-17-32(50)43-20)13-23-15-40-27-11-7-5-9-25(23)27/h5-12,15-16,19-21,29-30,40-41H,3,13-14,17-18H2,1-2,4H3,(H,42,53)(H,43,50)(H,44,51)(H,45,52)(H,46,54)(H,47,55)/t20-,21-,29+,30+/m1/s1
InChIKeyFXVXIHHRNOTRSR-YFGXVBGTSA-N
MW794.89 g/mol
LogP1.07
Rot. Bonds4

About (4S,7S,13R,22R)-4,7-bis(1H-indol-3-ylmethyl)-13,18,22-trimethyl-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)-4,7-bis(1H-indol-3-ylmethyl)-13,18,22-trimethyl-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 11093995) has the molecular formula C39H42N10O7S and a molecular weight of 794.89 g/mol. Its IUPAC name is (4S,7S,13R,22R)-4,7-bis(1H-indol-3-ylmethyl)-13,18,22-trimethyl-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)-4,7-bis(1H-indol-3-ylmethyl)-13,18,22-trimethyl-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 CID11093995
Molecular FormulaC39H42N10O7S
Molecular Weight794.89 g/mol
Exact Mass794.30
IUPAC Name(4S,7S,13R,22R)-4,7-bis(1H-indol-3-ylmethyl)-13,18,22-trimethyl-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]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2csc(n2)[C@@H](C)NC(=O)CN(C)C1=O
InChIInChI=1S/C39H42N10O7S/c1-20-34(52)45-22(3)39(56)49(4)18-33(51)44-21(2)38-48-31(19-57-38)37(55)47-30(14-24-16-41-28-12-8-6-10-26(24)28)36(54)46-29(35(53)42-17-32(50)43-20)13-23-15-40-27-11-7-5-9-25(23)27/h5-12,15-16,19-21,29-30,40-41H,3,13-14,17-18H2,1-2,4H3,(H,42,53)(H,43,50)(H,44,51)(H,45,52)(H,46,54)(H,47,55)/t20-,21-,29+,30+/m1/s1
InChIKeyFXVXIHHRNOTRSR-YFGXVBGTSA-N
XLogP1.07
TPSA239.38 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.89
LogP ≤ 51.07
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (4S,7S,13R,22R)-4,7-bis(1H-indol-3-ylmethyl)-13,18,22-trimethyl-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)-4,7-bis(1H-indol-3-ylmethyl)-13,18,22-trimethyl-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)-4,7-bis(1H-indol-3-ylmethyl)-13,18,22-trimethyl-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 11093995) is (4S,7S,13R,22R)-4,7-bis(1H-indol-3-ylmethyl)-13,18,22-trimethyl-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)-4,7-bis(1H-indol-3-ylmethyl)-13,18,22-trimethyl-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)-4,7-bis(1H-indol-3-ylmethyl)-13,18,22-trimethyl-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]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2csc(n2)[C@@H](C)NC(=O)CN(C)C1=O.
What is the InChIKey of (4S,7S,13R,22R)-4,7-bis(1H-indol-3-ylmethyl)-13,18,22-trimethyl-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 FXVXIHHRNOTRSR-YFGXVBGTSA-N. The full InChI is InChI=1S/C39H42N10O7S/c1-20-34(52)45-22(3)39(56)49(4)18-33(51)44-21(2)38-48-31(19-57-38)37(55)47-30(14-24-16-41-28-12-8-6-10-26(24)28)36(54)46-29(35(53)42-17-32(50)43-20)13-23-15-40-27-11-7-5-9-25(23)27/h5-12,15-16,19-21,29-30,40-41H,3,13-14,17-18H2,1-2,4H3,(H,42,53)(H,43,50)(H,44,51)(H,45,52)(H,46,54)(H,47,55)/t20-,21-,29+,30+/m1/s1.
What are the key properties of (4S,7S,13R,22R)-4,7-bis(1H-indol-3-ylmethyl)-13,18,22-trimethyl-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)-4,7-bis(1H-indol-3-ylmethyl)-13,18,22-trimethyl-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 794.89 g/mol, XLogP of 1.07, 4 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7S,13R,22R)-4,7-bis(1H-indol-3-ylmethyl)-13,18,22-trimethyl-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 11093995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).