(1S,4Z,8S,9R,10S,11S,17R,19E,22S,24S,26S)-26-benzyl-8,9,22-trihydroxy-11-methoxy-17,24-dimethyl-23-methylidene-3,13,28-trioxo-2-oxa-27-azapentacyclo[19.7.0.01,25.06,12.07,10]octacosa-4,6(12),19-triene-7-carboxamide

C38H46N2O9 — CID 52915064

IUPAC(1S,4Z,8S,9R,10S,11S,17R,19E,22S,24S,26S)-26-benzyl-8,9,22-trihydroxy-11-methoxy-17,24-dimethyl-23-methylidene-3,13,28-trioxo-2-oxa-27-azapentacyclo[19.7.0.01,25.06,12.07,10]octacosa-4,6(12),19-triene-7-carboxamide
SMILESC=C1C(C)C2[C@H](Cc3ccccc3)NC(=O)[C@]23OC(=O)/C=C\C2=C(C(=O)CCC[C@@H](C)C/C=C/C3[C@@H]1O)[C@@H](OC)[C@@H]1[C@@H](O)[C@@H](O)C21C(N)=O
InChIInChI=1S/C38H46N2O9/c1-19-10-8-14-24-31(43)21(3)20(2)29-25(18-22-12-6-5-7-13-22)40-36(47)38(24,29)49-27(42)17-16-23-28(26(41)15-9-11-19)33(48-4)30-32(44)34(45)37(23,30)35(39)46/h5-8,12-14,16-17,19-20,24-25,29-34,43-45H,3,9-11,15,18H2,1-2,4H3,(H2,39,46)(H,40,47)/b14-8+,17-16-/t19-,20?,24?,25-,29?,30-,31+,32+,33+,34+,37?,38+/m0/s1
InChIKeyZYWWYGXERSNBPU-ZCNUSEBVSA-N
MW674.79 g/mol
LogP1.85
Rot. Bonds4

About (1S,4Z,8S,9R,10S,11S,17R,19E,22S,24S,26S)-26-benzyl-8,9,22-trihydroxy-11-methoxy-17,24-dimethyl-23-methylidene-3,13,28-trioxo-2-oxa-27-azapentacyclo[19.7.0.01,25.06,12.07,10]octacosa-4,6(12),19-triene-7-carboxamide

(1S,4Z,8S,9R,10S,11S,17R,19E,22S,24S,26S)-26-benzyl-8,9,22-trihydroxy-11-methoxy-17,24-dimethyl-23-methylidene-3,13,28-trioxo-2-oxa-27-azapentacyclo[19.7.0.01,25.06,12.07,10]octacosa-4,6(12),19-triene-7-carboxamide (PubChem CID 52915064) has the molecular formula C38H46N2O9 and a molecular weight of 674.79 g/mol. Its IUPAC name is (1S,4Z,8S,9R,10S,11S,17R,19E,22S,24S,26S)-26-benzyl-8,9,22-trihydroxy-11-methoxy-17,24-dimethyl-23-methylidene-3,13,28-trioxo-2-oxa-27-azapentacyclo[19.7.0.01,25.06,12.07,10]octacosa-4,6(12),19-triene-7-carboxamide.

Molecular Properties

Compound Name(1S,4Z,8S,9R,10S,11S,17R,19E,22S,24S,26S)-26-benzyl-8,9,22-trihydroxy-11-methoxy-17,24-dimethyl-23-methylidene-3,13,28-trioxo-2-oxa-27-azapentacyclo[19.7.0.01,25.06,12.07,10]octacosa-4,6(12),19-triene-7-carboxamide
PubChem CID52915064
Molecular FormulaC38H46N2O9
Molecular Weight674.79 g/mol
Exact Mass674.32
IUPAC Name(1S,4Z,8S,9R,10S,11S,17R,19E,22S,24S,26S)-26-benzyl-8,9,22-trihydroxy-11-methoxy-17,24-dimethyl-23-methylidene-3,13,28-trioxo-2-oxa-27-azapentacyclo[19.7.0.01,25.06,12.07,10]octacosa-4,6(12),19-triene-7-carboxamide
SMILESC=C1C(C)C2[C@H](Cc3ccccc3)NC(=O)[C@]23OC(=O)/C=C\C2=C(C(=O)CCC[C@@H](C)C/C=C/C3[C@@H]1O)[C@@H](OC)[C@@H]1[C@@H](O)[C@@H](O)C21C(N)=O
InChIInChI=1S/C38H46N2O9/c1-19-10-8-14-24-31(43)21(3)20(2)29-25(18-22-12-6-5-7-13-22)40-36(47)38(24,29)49-27(42)17-16-23-28(26(41)15-9-11-19)33(48-4)30-32(44)34(45)37(23,30)35(39)46/h5-8,12-14,16-17,19-20,24-25,29-34,43-45H,3,9-11,15,18H2,1-2,4H3,(H2,39,46)(H,40,47)/b14-8+,17-16-/t19-,20?,24?,25-,29?,30-,31+,32+,33+,34+,37?,38+/m0/s1
InChIKeyZYWWYGXERSNBPU-ZCNUSEBVSA-N
XLogP1.85
TPSA185.48 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500674.79
LogP ≤ 51.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (1S,4Z,8S,9R,10S,11S,17R,19E,22S,24S,26S)-26-benzyl-8,9,22-trihydroxy-11-methoxy-17,24-dimethyl-23-methylidene-3,13,28-trioxo-2-oxa-27-azapentacyclo[19.7.0.01,25.06,12.07,10]octacosa-4,6(12),19-triene-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4Z,8S,9R,10S,11S,17R,19E,22S,24S,26S)-26-benzyl-8,9,22-trihydroxy-11-methoxy-17,24-dimethyl-23-methylidene-3,13,28-trioxo-2-oxa-27-azapentacyclo[19.7.0.01,25.06,12.07,10]octacosa-4,6(12),19-triene-7-carboxamide?
The IUPAC name of (1S,4Z,8S,9R,10S,11S,17R,19E,22S,24S,26S)-26-benzyl-8,9,22-trihydroxy-11-methoxy-17,24-dimethyl-23-methylidene-3,13,28-trioxo-2-oxa-27-azapentacyclo[19.7.0.01,25.06,12.07,10]octacosa-4,6(12),19-triene-7-carboxamide (CID 52915064) is (1S,4Z,8S,9R,10S,11S,17R,19E,22S,24S,26S)-26-benzyl-8,9,22-trihydroxy-11-methoxy-17,24-dimethyl-23-methylidene-3,13,28-trioxo-2-oxa-27-azapentacyclo[19.7.0.01,25.06,12.07,10]octacosa-4,6(12),19-triene-7-carboxamide.
What is the SMILES notation for (1S,4Z,8S,9R,10S,11S,17R,19E,22S,24S,26S)-26-benzyl-8,9,22-trihydroxy-11-methoxy-17,24-dimethyl-23-methylidene-3,13,28-trioxo-2-oxa-27-azapentacyclo[19.7.0.01,25.06,12.07,10]octacosa-4,6(12),19-triene-7-carboxamide?
The canonical SMILES for (1S,4Z,8S,9R,10S,11S,17R,19E,22S,24S,26S)-26-benzyl-8,9,22-trihydroxy-11-methoxy-17,24-dimethyl-23-methylidene-3,13,28-trioxo-2-oxa-27-azapentacyclo[19.7.0.01,25.06,12.07,10]octacosa-4,6(12),19-triene-7-carboxamide is C=C1C(C)C2[C@H](Cc3ccccc3)NC(=O)[C@]23OC(=O)/C=C\C2=C(C(=O)CCC[C@@H](C)C/C=C/C3[C@@H]1O)[C@@H](OC)[C@@H]1[C@@H](O)[C@@H](O)C21C(N)=O.
What is the InChIKey of (1S,4Z,8S,9R,10S,11S,17R,19E,22S,24S,26S)-26-benzyl-8,9,22-trihydroxy-11-methoxy-17,24-dimethyl-23-methylidene-3,13,28-trioxo-2-oxa-27-azapentacyclo[19.7.0.01,25.06,12.07,10]octacosa-4,6(12),19-triene-7-carboxamide?
The InChIKey is ZYWWYGXERSNBPU-ZCNUSEBVSA-N. The full InChI is InChI=1S/C38H46N2O9/c1-19-10-8-14-24-31(43)21(3)20(2)29-25(18-22-12-6-5-7-13-22)40-36(47)38(24,29)49-27(42)17-16-23-28(26(41)15-9-11-19)33(48-4)30-32(44)34(45)37(23,30)35(39)46/h5-8,12-14,16-17,19-20,24-25,29-34,43-45H,3,9-11,15,18H2,1-2,4H3,(H2,39,46)(H,40,47)/b14-8+,17-16-/t19-,20?,24?,25-,29?,30-,31+,32+,33+,34+,37?,38+/m0/s1.
What are the key properties of (1S,4Z,8S,9R,10S,11S,17R,19E,22S,24S,26S)-26-benzyl-8,9,22-trihydroxy-11-methoxy-17,24-dimethyl-23-methylidene-3,13,28-trioxo-2-oxa-27-azapentacyclo[19.7.0.01,25.06,12.07,10]octacosa-4,6(12),19-triene-7-carboxamide?
(1S,4Z,8S,9R,10S,11S,17R,19E,22S,24S,26S)-26-benzyl-8,9,22-trihydroxy-11-methoxy-17,24-dimethyl-23-methylidene-3,13,28-trioxo-2-oxa-27-azapentacyclo[19.7.0.01,25.06,12.07,10]octacosa-4,6(12),19-triene-7-carboxamide has a molecular weight of 674.79 g/mol, XLogP of 1.85, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4Z,8S,9R,10S,11S,17R,19E,22S,24S,26S)-26-benzyl-8,9,22-trihydroxy-11-methoxy-17,24-dimethyl-23-methylidene-3,13,28-trioxo-2-oxa-27-azapentacyclo[19.7.0.01,25.06,12.07,10]octacosa-4,6(12),19-triene-7-carboxamide is sourced from PubChem (CID 52915064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).