(Z)-4-[15-amino-16-cyano-20-hydroxy-7-methyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-19-oxo-21-propan-2-yl-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6-dioxa-14-azahexacyclo[16.2.2.11,13.03,12.05,10.017,23]tricosa-3,5(10),8,11,13(23),15-hexaen-20-yl]-N-(2-hydroxyethyl)-2-methylbut-2-enamide

C49H64N4O12 — CID 89410280

About (Z)-4-[15-amino-16-cyano-20-hydroxy-7-methyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-19-oxo-21-propan-2-yl-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6-dioxa-14-azahexacyclo[16.2.2.11,13.03,12.05,10.017,23]tricosa-3,5(10),8,11,13(23),15-hexaen-20-yl]-N-(2-hydroxyethyl)-2-methylbut-2-enamide

(Z)-4-[15-amino-16-cyano-20-hydroxy-7-methyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-19-oxo-21-propan-2-yl-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6-dioxa-14-azahexacyclo[16.2.2.11,13.03,12.05,10.017,23]tricosa-3,5(10),8,11,13(23),15-hexaen-20-yl]-N-(2-hydroxyethyl)-2-methylbut-2-enamide (PubChem CID 89410280) has the molecular formula C49H64N4O12 and a molecular weight of 901.07 g/mol. Its IUPAC name is (Z)-4-[15-amino-16-cyano-20-hydroxy-7-methyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-19-oxo-21-propan-2-yl-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6-dioxa-14-azahexacyclo[16.2.2.11,13.03,12.05,10.017,23]tricosa-3,5(10),8,11,13(23),15-hexaen-20-yl]-N-(2-hydroxyethyl)-2-methylbut-2-enamide.

Molecular Properties

• Compound Name: (Z)-4-[15-amino-16-cyano-20-hydroxy-7-methyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-19-oxo-21-propan-2-yl-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6-dioxa-14-azahexacyclo[16.2.2.11,13.03,12.05,10.017,23]tricosa-3,5(10),8,11,13(23),15-hexaen-20-yl]-N-(2-hydroxyethyl)-2-methylbut-2-enamide
• PubChem CID: 89410280
• Molecular Formula: C49H64N4O12
• Molecular Weight: 901.07 g/mol
• Exact Mass: 900.45
• IUPAC Name: (Z)-4-[15-amino-16-cyano-20-hydroxy-7-methyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-19-oxo-21-propan-2-yl-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6-dioxa-14-azahexacyclo[16.2.2.11,13.03,12.05,10.017,23]tricosa-3,5(10),8,11,13(23),15-hexaen-20-yl]-N-(2-hydroxyethyl)-2-methylbut-2-enamide
• SMILES: CC(C)=CCCC1(C)C=Cc2c(c(CC=C(C)C)c3c(c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C2=C4C(C(C#N)=C(N)N2)C2CC(C(C)C)C4(O3)C(O)(C/C=C(/C)C(=O)NCCO)C2=O)O1
• InChI: InChI=1S/C49H64N4O12/c1-23(2)10-9-15-47(8)16-14-28-40(64-47)27(12-11-24(3)4)42-34(41(28)63-46-39(58)38(57)37(56)32(22-55)62-46)36-35-33(30(21-50)44(51)53-36)29-20-31(25(5)6)49(35,65-42)48(61,43(29)59)17-13-26(7)45(60)52-18-19-54/h10-11,13-14,16,25,29,31-33,37-39,46,53-58,61H,9,12,15,17-20,22,51H2,1-8H3,(H,52,60)/b26-13-/t29?,31?,32-,33?,37-,38+,39-,46+,47?,48?,49?/m1/s1
• InChIKey: PNKJRTPLVZNGKD-PAXIBJCYSA-N
• XLogP: 3.09
• TPSA: 266.31 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	901.07
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[15-amino-16-cyano-20-hydroxy-7-methyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-19-oxo-21-propan-2-yl-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6-dioxa-14-azahexacyclo[16.2.2.11,13.03,12.05,10.017,23]tricosa-3,5(10),8,11,13(23),15-hexaen-20-yl]-N-(2-hydroxyethyl)-2-methylbut-2-enamide?

The IUPAC name of (Z)-4-[15-amino-16-cyano-20-hydroxy-7-methyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-19-oxo-21-propan-2-yl-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6-dioxa-14-azahexacyclo[16.2.2.11,13.03,12.05,10.017,23]tricosa-3,5(10),8,11,13(23),15-hexaen-20-yl]-N-(2-hydroxyethyl)-2-methylbut-2-enamide (CID 89410280) is (Z)-4-[15-amino-16-cyano-20-hydroxy-7-methyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-19-oxo-21-propan-2-yl-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6-dioxa-14-azahexacyclo[16.2.2.11,13.03,12.05,10.017,23]tricosa-3,5(10),8,11,13(23),15-hexaen-20-yl]-N-(2-hydroxyethyl)-2-methylbut-2-enamide.

What is the SMILES notation for (Z)-4-[15-amino-16-cyano-20-hydroxy-7-methyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-19-oxo-21-propan-2-yl-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6-dioxa-14-azahexacyclo[16.2.2.11,13.03,12.05,10.017,23]tricosa-3,5(10),8,11,13(23),15-hexaen-20-yl]-N-(2-hydroxyethyl)-2-methylbut-2-enamide?

The canonical SMILES for (Z)-4-[15-amino-16-cyano-20-hydroxy-7-methyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-19-oxo-21-propan-2-yl-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6-dioxa-14-azahexacyclo[16.2.2.11,13.03,12.05,10.017,23]tricosa-3,5(10),8,11,13(23),15-hexaen-20-yl]-N-(2-hydroxyethyl)-2-methylbut-2-enamide is CC(C)=CCCC1(C)C=Cc2c(c(CC=C(C)C)c3c(c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C2=C4C(C(C#N)=C(N)N2)C2CC(C(C)C)C4(O3)C(O)(C/C=C(/C)C(=O)NCCO)C2=O)O1.

What is the InChIKey of (Z)-4-[15-amino-16-cyano-20-hydroxy-7-methyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-19-oxo-21-propan-2-yl-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6-dioxa-14-azahexacyclo[16.2.2.11,13.03,12.05,10.017,23]tricosa-3,5(10),8,11,13(23),15-hexaen-20-yl]-N-(2-hydroxyethyl)-2-methylbut-2-enamide?

The InChIKey is PNKJRTPLVZNGKD-PAXIBJCYSA-N. The full InChI is InChI=1S/C49H64N4O12/c1-23(2)10-9-15-47(8)16-14-28-40(64-47)27(12-11-24(3)4)42-34(41(28)63-46-39(58)38(57)37(56)32(22-55)62-46)36-35-33(30(21-50)44(51)53-36)29-20-31(25(5)6)49(35,65-42)48(61,43(29)59)17-13-26(7)45(60)52-18-19-54/h10-11,13-14,16,25,29,31-33,37-39,46,53-58,61H,9,12,15,17-20,22,51H2,1-8H3,(H,52,60)/b26-13-/t29?,31?,32-,33?,37-,38+,39-,46+,47?,48?,49?/m1/s1.

What are the key properties of (Z)-4-[15-amino-16-cyano-20-hydroxy-7-methyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-19-oxo-21-propan-2-yl-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6-dioxa-14-azahexacyclo[16.2.2.11,13.03,12.05,10.017,23]tricosa-3,5(10),8,11,13(23),15-hexaen-20-yl]-N-(2-hydroxyethyl)-2-methylbut-2-enamide?

(Z)-4-[15-amino-16-cyano-20-hydroxy-7-methyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-19-oxo-21-propan-2-yl-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6-dioxa-14-azahexacyclo[16.2.2.11,13.03,12.05,10.017,23]tricosa-3,5(10),8,11,13(23),15-hexaen-20-yl]-N-(2-hydroxyethyl)-2-methylbut-2-enamide has a molecular weight of 901.07 g/mol, XLogP of 3.09, 14 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-4-[15-amino-16-cyano-20-hydroxy-7-methyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-19-oxo-21-propan-2-yl-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6-dioxa-14-azahexacyclo[16.2.2.11,13.03,12.05,10.017,23]tricosa-3,5(10),8,11,13(23),15-hexaen-20-yl]-N-(2-hydroxyethyl)-2-methylbut-2-enamide is sourced from PubChem (CID 89410280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).