(Z)-4-[15-amino-16-cyano-11-[(2-hydroxyethylamino)methoxy]-7,22,22-trimethyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-19-oxo-2,6,21-trioxa-14-azaheptacyclo[11.10.1.118,23.01,20.03,12.05,10.017,24]pentacosa-3,5(10),8,11,13(24),15-hexaen-20-yl]-N-(2-hydroxyethyl)-2-methylbut-2-enamide

C46H59N5O8 — CID 71262515

IUPAC(Z)-4-[15-amino-16-cyano-11-[(2-hydroxyethylamino)methoxy]-7,22,22-trimethyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-19-oxo-2,6,21-trioxa-14-azaheptacyclo[11.10.1.118,23.01,20.03,12.05,10.017,24]pentacosa-3,5(10),8,11,13(24),15-hexaen-20-yl]-N-(2-hydroxyethyl)-2-methylbut-2-enamide
SMILESCC(C)=CCCC1(C)C=Cc2c(c(CC=C(C)C)c3c(c2OCNCCO)C2=C4C(C(C#N)=C(N)N2)C2CC5C(C)(C)OC(C/C=C(/C)C(=O)NCCO)(C2=O)C45O3)O1
InChIInChI=1S/C46H59N5O8/c1-25(2)10-9-15-44(8)16-14-29-37(57-44)28(12-11-26(3)4)39-34(38(29)56-24-49-18-20-52)36-35-33(31(23-47)41(48)51-36)30-22-32-43(6,7)59-45(40(30)54,46(32,35)58-39)17-13-27(5)42(55)50-19-21-53/h10-11,13-14,16,30,32-33,49,51-53H,9,12,15,17-22,24,48H2,1-8H3,(H,50,55)/b27-13-
InChIKeyALPVPWKVJHPQNP-WKIKZPBSSA-N
MW810.00 g/mol
LogP4.99
Rot. Bonds15

About (Z)-4-[15-amino-16-cyano-11-[(2-hydroxyethylamino)methoxy]-7,22,22-trimethyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-19-oxo-2,6,21-trioxa-14-azaheptacyclo[11.10.1.118,23.01,20.03,12.05,10.017,24]pentacosa-3,5(10),8,11,13(24),15-hexaen-20-yl]-N-(2-hydroxyethyl)-2-methylbut-2-enamide

(Z)-4-[15-amino-16-cyano-11-[(2-hydroxyethylamino)methoxy]-7,22,22-trimethyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-19-oxo-2,6,21-trioxa-14-azaheptacyclo[11.10.1.118,23.01,20.03,12.05,10.017,24]pentacosa-3,5(10),8,11,13(24),15-hexaen-20-yl]-N-(2-hydroxyethyl)-2-methylbut-2-enamide (PubChem CID 71262515) has the molecular formula C46H59N5O8 and a molecular weight of 810.00 g/mol. Its IUPAC name is (Z)-4-[15-amino-16-cyano-11-[(2-hydroxyethylamino)methoxy]-7,22,22-trimethyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-19-oxo-2,6,21-trioxa-14-azaheptacyclo[11.10.1.118,23.01,20.03,12.05,10.017,24]pentacosa-3,5(10),8,11,13(24),15-hexaen-20-yl]-N-(2-hydroxyethyl)-2-methylbut-2-enamide.

Molecular Properties

Compound Name(Z)-4-[15-amino-16-cyano-11-[(2-hydroxyethylamino)methoxy]-7,22,22-trimethyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-19-oxo-2,6,21-trioxa-14-azaheptacyclo[11.10.1.118,23.01,20.03,12.05,10.017,24]pentacosa-3,5(10),8,11,13(24),15-hexaen-20-yl]-N-(2-hydroxyethyl)-2-methylbut-2-enamide
PubChem CID71262515
Molecular FormulaC46H59N5O8
Molecular Weight810.00 g/mol
Exact Mass809.44
IUPAC Name(Z)-4-[15-amino-16-cyano-11-[(2-hydroxyethylamino)methoxy]-7,22,22-trimethyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-19-oxo-2,6,21-trioxa-14-azaheptacyclo[11.10.1.118,23.01,20.03,12.05,10.017,24]pentacosa-3,5(10),8,11,13(24),15-hexaen-20-yl]-N-(2-hydroxyethyl)-2-methylbut-2-enamide
SMILESCC(C)=CCCC1(C)C=Cc2c(c(CC=C(C)C)c3c(c2OCNCCO)C2=C4C(C(C#N)=C(N)N2)C2CC5C(C)(C)OC(C/C=C(/C)C(=O)NCCO)(C2=O)C45O3)O1
InChIInChI=1S/C46H59N5O8/c1-25(2)10-9-15-44(8)16-14-29-37(57-44)28(12-11-26(3)4)39-34(38(29)56-24-49-18-20-52)36-35-33(31(23-47)41(48)51-36)30-22-32-43(6,7)59-45(40(30)54,46(32,35)58-39)17-13-27(5)42(55)50-19-21-53/h10-11,13-14,16,30,32-33,49,51-53H,9,12,15,17-22,24,48H2,1-8H3,(H,50,55)/b27-13-
InChIKeyALPVPWKVJHPQNP-WKIKZPBSSA-N
XLogP4.99
TPSA197.42 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500810.00
LogP ≤ 54.99
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-4-[15-amino-16-cyano-11-[(2-hydroxyethylamino)methoxy]-7,22,22-trimethyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-19-oxo-2,6,21-trioxa-14-azaheptacyclo[11.10.1.118,23.01,20.03,12.05,10.017,24]pentacosa-3,5(10),8,11,13(24),15-hexaen-20-yl]-N-(2-hydroxyethyl)-2-methylbut-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-[15-amino-16-cyano-11-[(2-hydroxyethylamino)methoxy]-7,22,22-trimethyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-19-oxo-2,6,21-trioxa-14-azaheptacyclo[11.10.1.118,23.01,20.03,12.05,10.017,24]pentacosa-3,5(10),8,11,13(24),15-hexaen-20-yl]-N-(2-hydroxyethyl)-2-methylbut-2-enamide?
The IUPAC name of (Z)-4-[15-amino-16-cyano-11-[(2-hydroxyethylamino)methoxy]-7,22,22-trimethyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-19-oxo-2,6,21-trioxa-14-azaheptacyclo[11.10.1.118,23.01,20.03,12.05,10.017,24]pentacosa-3,5(10),8,11,13(24),15-hexaen-20-yl]-N-(2-hydroxyethyl)-2-methylbut-2-enamide (CID 71262515) is (Z)-4-[15-amino-16-cyano-11-[(2-hydroxyethylamino)methoxy]-7,22,22-trimethyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-19-oxo-2,6,21-trioxa-14-azaheptacyclo[11.10.1.118,23.01,20.03,12.05,10.017,24]pentacosa-3,5(10),8,11,13(24),15-hexaen-20-yl]-N-(2-hydroxyethyl)-2-methylbut-2-enamide.
What is the SMILES notation for (Z)-4-[15-amino-16-cyano-11-[(2-hydroxyethylamino)methoxy]-7,22,22-trimethyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-19-oxo-2,6,21-trioxa-14-azaheptacyclo[11.10.1.118,23.01,20.03,12.05,10.017,24]pentacosa-3,5(10),8,11,13(24),15-hexaen-20-yl]-N-(2-hydroxyethyl)-2-methylbut-2-enamide?
The canonical SMILES for (Z)-4-[15-amino-16-cyano-11-[(2-hydroxyethylamino)methoxy]-7,22,22-trimethyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-19-oxo-2,6,21-trioxa-14-azaheptacyclo[11.10.1.118,23.01,20.03,12.05,10.017,24]pentacosa-3,5(10),8,11,13(24),15-hexaen-20-yl]-N-(2-hydroxyethyl)-2-methylbut-2-enamide is CC(C)=CCCC1(C)C=Cc2c(c(CC=C(C)C)c3c(c2OCNCCO)C2=C4C(C(C#N)=C(N)N2)C2CC5C(C)(C)OC(C/C=C(/C)C(=O)NCCO)(C2=O)C45O3)O1.
What is the InChIKey of (Z)-4-[15-amino-16-cyano-11-[(2-hydroxyethylamino)methoxy]-7,22,22-trimethyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-19-oxo-2,6,21-trioxa-14-azaheptacyclo[11.10.1.118,23.01,20.03,12.05,10.017,24]pentacosa-3,5(10),8,11,13(24),15-hexaen-20-yl]-N-(2-hydroxyethyl)-2-methylbut-2-enamide?
The InChIKey is ALPVPWKVJHPQNP-WKIKZPBSSA-N. The full InChI is InChI=1S/C46H59N5O8/c1-25(2)10-9-15-44(8)16-14-29-37(57-44)28(12-11-26(3)4)39-34(38(29)56-24-49-18-20-52)36-35-33(31(23-47)41(48)51-36)30-22-32-43(6,7)59-45(40(30)54,46(32,35)58-39)17-13-27(5)42(55)50-19-21-53/h10-11,13-14,16,30,32-33,49,51-53H,9,12,15,17-22,24,48H2,1-8H3,(H,50,55)/b27-13-.
What are the key properties of (Z)-4-[15-amino-16-cyano-11-[(2-hydroxyethylamino)methoxy]-7,22,22-trimethyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-19-oxo-2,6,21-trioxa-14-azaheptacyclo[11.10.1.118,23.01,20.03,12.05,10.017,24]pentacosa-3,5(10),8,11,13(24),15-hexaen-20-yl]-N-(2-hydroxyethyl)-2-methylbut-2-enamide?
(Z)-4-[15-amino-16-cyano-11-[(2-hydroxyethylamino)methoxy]-7,22,22-trimethyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-19-oxo-2,6,21-trioxa-14-azaheptacyclo[11.10.1.118,23.01,20.03,12.05,10.017,24]pentacosa-3,5(10),8,11,13(24),15-hexaen-20-yl]-N-(2-hydroxyethyl)-2-methylbut-2-enamide has a molecular weight of 810.00 g/mol, XLogP of 4.99, 15 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[15-amino-16-cyano-11-[(2-hydroxyethylamino)methoxy]-7,22,22-trimethyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-19-oxo-2,6,21-trioxa-14-azaheptacyclo[11.10.1.118,23.01,20.03,12.05,10.017,24]pentacosa-3,5(10),8,11,13(24),15-hexaen-20-yl]-N-(2-hydroxyethyl)-2-methylbut-2-enamide is sourced from PubChem (CID 71262515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).