(1S,2S,4S,5S,10S)-5-ethyl-4-[(E)-4-hydroxy-1-methoxy-3-oxobut-1-en-2-yl]-12-methoxy-18,21-dioxa-7,17-diazapentacyclo[8.7.4.01,10.02,7.011,16]henicosa-11,13,15-triene-15-carboxamide

C26H35N3O7 — CID 162451182

IUPAC(1S,2S,4S,5S,10S)-5-ethyl-4-[(E)-4-hydroxy-1-methoxy-3-oxobut-1-en-2-yl]-12-methoxy-18,21-dioxa-7,17-diazapentacyclo[8.7.4.01,10.02,7.011,16]henicosa-11,13,15-triene-15-carboxamide
SMILESCC[C@@H]1CN2CC[C@@]34OCCO[C@@]3(Nc3c(C(N)=O)ccc(OC)c34)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)CO
InChIInChI=1S/C26H35N3O7/c1-4-15-12-29-8-7-25-22-20(34-3)6-5-16(24(27)32)23(22)28-26(25,36-10-9-35-25)21(29)11-17(15)18(14-33-2)19(31)13-30/h5-6,14-15,17,21,28,30H,4,7-13H2,1-3H3,(H2,27,32)/b18-14+/t15-,17+,21+,25+,26+/m1/s1
InChIKeyPQCAJCFJNSVDEO-TWGPRAGZSA-N
MW501.58 g/mol
LogP1.37
Rot. Bonds7

About (1S,2S,4S,5S,10S)-5-ethyl-4-[(E)-4-hydroxy-1-methoxy-3-oxobut-1-en-2-yl]-12-methoxy-18,21-dioxa-7,17-diazapentacyclo[8.7.4.01,10.02,7.011,16]henicosa-11,13,15-triene-15-carboxamide

(1S,2S,4S,5S,10S)-5-ethyl-4-[(E)-4-hydroxy-1-methoxy-3-oxobut-1-en-2-yl]-12-methoxy-18,21-dioxa-7,17-diazapentacyclo[8.7.4.01,10.02,7.011,16]henicosa-11,13,15-triene-15-carboxamide (PubChem CID 162451182) has the molecular formula C26H35N3O7 and a molecular weight of 501.58 g/mol. Its IUPAC name is (1S,2S,4S,5S,10S)-5-ethyl-4-[(E)-4-hydroxy-1-methoxy-3-oxobut-1-en-2-yl]-12-methoxy-18,21-dioxa-7,17-diazapentacyclo[8.7.4.01,10.02,7.011,16]henicosa-11,13,15-triene-15-carboxamide.

Molecular Properties

Compound Name(1S,2S,4S,5S,10S)-5-ethyl-4-[(E)-4-hydroxy-1-methoxy-3-oxobut-1-en-2-yl]-12-methoxy-18,21-dioxa-7,17-diazapentacyclo[8.7.4.01,10.02,7.011,16]henicosa-11,13,15-triene-15-carboxamide
PubChem CID162451182
Molecular FormulaC26H35N3O7
Molecular Weight501.58 g/mol
Exact Mass501.25
IUPAC Name(1S,2S,4S,5S,10S)-5-ethyl-4-[(E)-4-hydroxy-1-methoxy-3-oxobut-1-en-2-yl]-12-methoxy-18,21-dioxa-7,17-diazapentacyclo[8.7.4.01,10.02,7.011,16]henicosa-11,13,15-triene-15-carboxamide
SMILESCC[C@@H]1CN2CC[C@@]34OCCO[C@@]3(Nc3c(C(N)=O)ccc(OC)c34)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)CO
InChIInChI=1S/C26H35N3O7/c1-4-15-12-29-8-7-25-22-20(34-3)6-5-16(24(27)32)23(22)28-26(25,36-10-9-35-25)21(29)11-17(15)18(14-33-2)19(31)13-30/h5-6,14-15,17,21,28,30H,4,7-13H2,1-3H3,(H2,27,32)/b18-14+/t15-,17+,21+,25+,26+/m1/s1
InChIKeyPQCAJCFJNSVDEO-TWGPRAGZSA-N
XLogP1.37
TPSA132.58 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.58
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (1S,2S,4S,5S,10S)-5-ethyl-4-[(E)-4-hydroxy-1-methoxy-3-oxobut-1-en-2-yl]-12-methoxy-18,21-dioxa-7,17-diazapentacyclo[8.7.4.01,10.02,7.011,16]henicosa-11,13,15-triene-15-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S,5S,10S)-5-ethyl-4-[(E)-4-hydroxy-1-methoxy-3-oxobut-1-en-2-yl]-12-methoxy-18,21-dioxa-7,17-diazapentacyclo[8.7.4.01,10.02,7.011,16]henicosa-11,13,15-triene-15-carboxamide?
The IUPAC name of (1S,2S,4S,5S,10S)-5-ethyl-4-[(E)-4-hydroxy-1-methoxy-3-oxobut-1-en-2-yl]-12-methoxy-18,21-dioxa-7,17-diazapentacyclo[8.7.4.01,10.02,7.011,16]henicosa-11,13,15-triene-15-carboxamide (CID 162451182) is (1S,2S,4S,5S,10S)-5-ethyl-4-[(E)-4-hydroxy-1-methoxy-3-oxobut-1-en-2-yl]-12-methoxy-18,21-dioxa-7,17-diazapentacyclo[8.7.4.01,10.02,7.011,16]henicosa-11,13,15-triene-15-carboxamide.
What is the SMILES notation for (1S,2S,4S,5S,10S)-5-ethyl-4-[(E)-4-hydroxy-1-methoxy-3-oxobut-1-en-2-yl]-12-methoxy-18,21-dioxa-7,17-diazapentacyclo[8.7.4.01,10.02,7.011,16]henicosa-11,13,15-triene-15-carboxamide?
The canonical SMILES for (1S,2S,4S,5S,10S)-5-ethyl-4-[(E)-4-hydroxy-1-methoxy-3-oxobut-1-en-2-yl]-12-methoxy-18,21-dioxa-7,17-diazapentacyclo[8.7.4.01,10.02,7.011,16]henicosa-11,13,15-triene-15-carboxamide is CC[C@@H]1CN2CC[C@@]34OCCO[C@@]3(Nc3c(C(N)=O)ccc(OC)c34)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)CO.
What is the InChIKey of (1S,2S,4S,5S,10S)-5-ethyl-4-[(E)-4-hydroxy-1-methoxy-3-oxobut-1-en-2-yl]-12-methoxy-18,21-dioxa-7,17-diazapentacyclo[8.7.4.01,10.02,7.011,16]henicosa-11,13,15-triene-15-carboxamide?
The InChIKey is PQCAJCFJNSVDEO-TWGPRAGZSA-N. The full InChI is InChI=1S/C26H35N3O7/c1-4-15-12-29-8-7-25-22-20(34-3)6-5-16(24(27)32)23(22)28-26(25,36-10-9-35-25)21(29)11-17(15)18(14-33-2)19(31)13-30/h5-6,14-15,17,21,28,30H,4,7-13H2,1-3H3,(H2,27,32)/b18-14+/t15-,17+,21+,25+,26+/m1/s1.
What are the key properties of (1S,2S,4S,5S,10S)-5-ethyl-4-[(E)-4-hydroxy-1-methoxy-3-oxobut-1-en-2-yl]-12-methoxy-18,21-dioxa-7,17-diazapentacyclo[8.7.4.01,10.02,7.011,16]henicosa-11,13,15-triene-15-carboxamide?
(1S,2S,4S,5S,10S)-5-ethyl-4-[(E)-4-hydroxy-1-methoxy-3-oxobut-1-en-2-yl]-12-methoxy-18,21-dioxa-7,17-diazapentacyclo[8.7.4.01,10.02,7.011,16]henicosa-11,13,15-triene-15-carboxamide has a molecular weight of 501.58 g/mol, XLogP of 1.37, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S,5S,10S)-5-ethyl-4-[(E)-4-hydroxy-1-methoxy-3-oxobut-1-en-2-yl]-12-methoxy-18,21-dioxa-7,17-diazapentacyclo[8.7.4.01,10.02,7.011,16]henicosa-11,13,15-triene-15-carboxamide is sourced from PubChem (CID 162451182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).