[(2R,3R,4E,6E,9R,11R,12S,13S,14R)-12-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-2-ethyl-14-hydroxy-5,9,13-trimethyl-8,16-dioxo-11-(2-oxoethyl)-1-oxacyclohexadeca-4,6-dien-3-yl]methyl N-(4-cyanophenyl)carbamate

C39H55N3O11 — CID 10175740

About [(2R,3R,4E,6E,9R,11R,12S,13S,14R)-12-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-2-ethyl-14-hydroxy-5,9,13-trimethyl-8,16-dioxo-11-(2-oxoethyl)-1-oxacyclohexadeca-4,6-dien-3-yl]methyl N-(4-cyanophenyl)carbamate

[(2R,3R,4E,6E,9R,11R,12S,13S,14R)-12-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-2-ethyl-14-hydroxy-5,9,13-trimethyl-8,16-dioxo-11-(2-oxoethyl)-1-oxacyclohexadeca-4,6-dien-3-yl]methyl N-(4-cyanophenyl)carbamate (PubChem CID 10175740) has the molecular formula C39H55N3O11 and a molecular weight of 741.88 g/mol. Its IUPAC name is [(2R,3R,4E,6E,9R,11R,12S,13S,14R)-12-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-2-ethyl-14-hydroxy-5,9,13-trimethyl-8,16-dioxo-11-(2-oxoethyl)-1-oxacyclohexadeca-4,6-dien-3-yl]methyl N-(4-cyanophenyl)carbamate.

Molecular Properties

• Compound Name: [(2R,3R,4E,6E,9R,11R,12S,13S,14R)-12-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-2-ethyl-14-hydroxy-5,9,13-trimethyl-8,16-dioxo-11-(2-oxoethyl)-1-oxacyclohexadeca-4,6-dien-3-yl]methyl N-(4-cyanophenyl)carbamate
• PubChem CID: 10175740
• Molecular Formula: C39H55N3O11
• Molecular Weight: 741.88 g/mol
• Exact Mass: 741.38
• IUPAC Name: [(2R,3R,4E,6E,9R,11R,12S,13S,14R)-12-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-2-ethyl-14-hydroxy-5,9,13-trimethyl-8,16-dioxo-11-(2-oxoethyl)-1-oxacyclohexadeca-4,6-dien-3-yl]methyl N-(4-cyanophenyl)carbamate
• SMILES: CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1COC(=O)Nc1ccc(C#N)cc1
• InChI: InChI=1S/C39H55N3O11/c1-8-32-28(21-50-39(49)41-29-12-10-26(20-40)11-13-29)17-22(2)9-14-30(44)23(3)18-27(15-16-43)37(24(4)31(45)19-33(46)52-32)53-38-36(48)34(42(6)7)35(47)25(5)51-38/h9-14,16-17,23-25,27-28,31-32,34-38,45,47-48H,8,15,18-19,21H2,1-7H3,(H,41,49)/b14-9+,22-17+/t23-,24+,25-,27+,28-,31-,32-,34+,35-,36-,37-,38+/m1/s1
• InChIKey: JAERHQIYZJNUQH-IXNHAUOFSA-N
• XLogP: 3.53
• TPSA: 204.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.88
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4E,6E,9R,11R,12S,13S,14R)-12-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-2-ethyl-14-hydroxy-5,9,13-trimethyl-8,16-dioxo-11-(2-oxoethyl)-1-oxacyclohexadeca-4,6-dien-3-yl]methyl N-(4-cyanophenyl)carbamate?

The IUPAC name of [(2R,3R,4E,6E,9R,11R,12S,13S,14R)-12-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-2-ethyl-14-hydroxy-5,9,13-trimethyl-8,16-dioxo-11-(2-oxoethyl)-1-oxacyclohexadeca-4,6-dien-3-yl]methyl N-(4-cyanophenyl)carbamate (CID 10175740) is [(2R,3R,4E,6E,9R,11R,12S,13S,14R)-12-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-2-ethyl-14-hydroxy-5,9,13-trimethyl-8,16-dioxo-11-(2-oxoethyl)-1-oxacyclohexadeca-4,6-dien-3-yl]methyl N-(4-cyanophenyl)carbamate.

What is the SMILES notation for [(2R,3R,4E,6E,9R,11R,12S,13S,14R)-12-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-2-ethyl-14-hydroxy-5,9,13-trimethyl-8,16-dioxo-11-(2-oxoethyl)-1-oxacyclohexadeca-4,6-dien-3-yl]methyl N-(4-cyanophenyl)carbamate?

The canonical SMILES for [(2R,3R,4E,6E,9R,11R,12S,13S,14R)-12-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-2-ethyl-14-hydroxy-5,9,13-trimethyl-8,16-dioxo-11-(2-oxoethyl)-1-oxacyclohexadeca-4,6-dien-3-yl]methyl N-(4-cyanophenyl)carbamate is CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1COC(=O)Nc1ccc(C#N)cc1.

What is the InChIKey of [(2R,3R,4E,6E,9R,11R,12S,13S,14R)-12-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-2-ethyl-14-hydroxy-5,9,13-trimethyl-8,16-dioxo-11-(2-oxoethyl)-1-oxacyclohexadeca-4,6-dien-3-yl]methyl N-(4-cyanophenyl)carbamate?

The InChIKey is JAERHQIYZJNUQH-IXNHAUOFSA-N. The full InChI is InChI=1S/C39H55N3O11/c1-8-32-28(21-50-39(49)41-29-12-10-26(20-40)11-13-29)17-22(2)9-14-30(44)23(3)18-27(15-16-43)37(24(4)31(45)19-33(46)52-32)53-38-36(48)34(42(6)7)35(47)25(5)51-38/h9-14,16-17,23-25,27-28,31-32,34-38,45,47-48H,8,15,18-19,21H2,1-7H3,(H,41,49)/b14-9+,22-17+/t23-,24+,25-,27+,28-,31-,32-,34+,35-,36-,37-,38+/m1/s1.

What are the key properties of [(2R,3R,4E,6E,9R,11R,12S,13S,14R)-12-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-2-ethyl-14-hydroxy-5,9,13-trimethyl-8,16-dioxo-11-(2-oxoethyl)-1-oxacyclohexadeca-4,6-dien-3-yl]methyl N-(4-cyanophenyl)carbamate?

[(2R,3R,4E,6E,9R,11R,12S,13S,14R)-12-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-2-ethyl-14-hydroxy-5,9,13-trimethyl-8,16-dioxo-11-(2-oxoethyl)-1-oxacyclohexadeca-4,6-dien-3-yl]methyl N-(4-cyanophenyl)carbamate has a molecular weight of 741.88 g/mol, XLogP of 3.53, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4E,6E,9R,11R,12S,13S,14R)-12-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-2-ethyl-14-hydroxy-5,9,13-trimethyl-8,16-dioxo-11-(2-oxoethyl)-1-oxacyclohexadeca-4,6-dien-3-yl]methyl N-(4-cyanophenyl)carbamate is sourced from PubChem (CID 10175740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).