methyl (Z)-4-[15-amino-16-cyano-7,14,22,22-tetramethyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-19-oxo-11-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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]-2-methylbut-2-enoate

C49H61N3O12 — CID 71261140

IUPACmethyl (Z)-4-[15-amino-16-cyano-7,14,22,22-tetramethyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-19-oxo-11-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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]-2-methylbut-2-enoate
SMILESCOC(=O)/C(C)=C\CC12OC(C)(C)C3CC(C1=O)C1C(C#N)=C(N)N(C)C4=C1C32Oc1c(CC=C(C)C)c2c(c(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c14)C=CC(C)(CCC=C(C)C)O2
InChIInChI=1S/C49H61N3O12/c1-23(2)12-11-17-47(8)18-16-27-39(62-47)26(14-13-24(3)4)41-33(40(27)61-45-38(56)37(55)36(54)30(22-53)60-45)35-34-32(29(21-50)43(51)52(35)9)28-20-31-46(6,7)64-48(42(28)57,49(31,34)63-41)19-15-25(5)44(58)59-10/h12-13,15-16,18,28,30-32,36-38,45,53-56H,11,14,17,19-20,22,51H2,1-10H3/b25-15-/t28?,30-,31?,32?,36-,37+,38-,45+,47?,48?,49?/m0/s1
InChIKeyLFTSFXQCLXMOQR-RHPAHMTKSA-N
MW884.04 g/mol
LogP4.66
Rot. Bonds11

About methyl (Z)-4-[15-amino-16-cyano-7,14,22,22-tetramethyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-19-oxo-11-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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]-2-methylbut-2-enoate

methyl (Z)-4-[15-amino-16-cyano-7,14,22,22-tetramethyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-19-oxo-11-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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]-2-methylbut-2-enoate (PubChem CID 71261140) has the molecular formula C49H61N3O12 and a molecular weight of 884.04 g/mol. Its IUPAC name is methyl (Z)-4-[15-amino-16-cyano-7,14,22,22-tetramethyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-19-oxo-11-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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]-2-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-4-[15-amino-16-cyano-7,14,22,22-tetramethyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-19-oxo-11-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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]-2-methylbut-2-enoate
PubChem CID71261140
Molecular FormulaC49H61N3O12
Molecular Weight884.04 g/mol
Exact Mass883.43
IUPAC Namemethyl (Z)-4-[15-amino-16-cyano-7,14,22,22-tetramethyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-19-oxo-11-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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]-2-methylbut-2-enoate
SMILESCOC(=O)/C(C)=C\CC12OC(C)(C)C3CC(C1=O)C1C(C#N)=C(N)N(C)C4=C1C32Oc1c(CC=C(C)C)c2c(c(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c14)C=CC(C)(CCC=C(C)C)O2
InChIInChI=1S/C49H61N3O12/c1-23(2)12-11-17-47(8)18-16-27-39(62-47)26(14-13-24(3)4)41-33(40(27)61-45-38(56)37(55)36(54)30(22-53)60-45)35-34-32(29(21-50)43(51)52(35)9)28-20-31-46(6,7)64-48(42(28)57,49(31,34)63-41)19-15-25(5)44(58)59-10/h12-13,15-16,18,28,30-32,36-38,45,53-56H,11,14,17,19-20,22,51H2,1-10H3/b25-15-/t28?,30-,31?,32?,36-,37+,38-,45+,47?,48?,49?/m0/s1
InChIKeyLFTSFXQCLXMOQR-RHPAHMTKSA-N
XLogP4.66
TPSA223.49 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500884.04
LogP ≤ 54.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze methyl (Z)-4-[15-amino-16-cyano-7,14,22,22-tetramethyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-19-oxo-11-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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]-2-methylbut-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-4-[15-amino-16-cyano-7,14,22,22-tetramethyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-19-oxo-11-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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]-2-methylbut-2-enoate?
The IUPAC name of methyl (Z)-4-[15-amino-16-cyano-7,14,22,22-tetramethyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-19-oxo-11-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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]-2-methylbut-2-enoate (CID 71261140) is methyl (Z)-4-[15-amino-16-cyano-7,14,22,22-tetramethyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-19-oxo-11-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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]-2-methylbut-2-enoate.
What is the SMILES notation for methyl (Z)-4-[15-amino-16-cyano-7,14,22,22-tetramethyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-19-oxo-11-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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]-2-methylbut-2-enoate?
The canonical SMILES for methyl (Z)-4-[15-amino-16-cyano-7,14,22,22-tetramethyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-19-oxo-11-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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]-2-methylbut-2-enoate is COC(=O)/C(C)=C\CC12OC(C)(C)C3CC(C1=O)C1C(C#N)=C(N)N(C)C4=C1C32Oc1c(CC=C(C)C)c2c(c(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c14)C=CC(C)(CCC=C(C)C)O2.
What is the InChIKey of methyl (Z)-4-[15-amino-16-cyano-7,14,22,22-tetramethyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-19-oxo-11-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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]-2-methylbut-2-enoate?
The InChIKey is LFTSFXQCLXMOQR-RHPAHMTKSA-N. The full InChI is InChI=1S/C49H61N3O12/c1-23(2)12-11-17-47(8)18-16-27-39(62-47)26(14-13-24(3)4)41-33(40(27)61-45-38(56)37(55)36(54)30(22-53)60-45)35-34-32(29(21-50)43(51)52(35)9)28-20-31-46(6,7)64-48(42(28)57,49(31,34)63-41)19-15-25(5)44(58)59-10/h12-13,15-16,18,28,30-32,36-38,45,53-56H,11,14,17,19-20,22,51H2,1-10H3/b25-15-/t28?,30-,31?,32?,36-,37+,38-,45+,47?,48?,49?/m0/s1.
What are the key properties of methyl (Z)-4-[15-amino-16-cyano-7,14,22,22-tetramethyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-19-oxo-11-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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]-2-methylbut-2-enoate?
methyl (Z)-4-[15-amino-16-cyano-7,14,22,22-tetramethyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-19-oxo-11-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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]-2-methylbut-2-enoate has a molecular weight of 884.04 g/mol, XLogP of 4.66, 11 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-4-[15-amino-16-cyano-7,14,22,22-tetramethyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-19-oxo-11-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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]-2-methylbut-2-enoate is sourced from PubChem (CID 71261140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).