[(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-methoxyphenyl)carbamate

C39H58N2O12 — CID 10129569

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-methoxyphenyl)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-methoxyphenyl)carbamate (PubChem CID 10129569) has the molecular formula C39H58N2O12 and a molecular weight of 746.90 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-methoxyphenyl)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-methoxyphenyl)carbamate
• PubChem CID: 10129569
• Molecular Formula: C39H58N2O12
• Molecular Weight: 746.90 g/mol
• Exact Mass: 746.40
• 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-methoxyphenyl)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(OC)cc1
• InChI: InChI=1S/C39H58N2O12/c1-9-32-27(21-50-39(48)40-28-11-13-29(49-8)14-12-28)18-22(2)10-15-30(43)23(3)19-26(16-17-42)37(24(4)31(44)20-33(45)52-32)53-38-36(47)34(41(6)7)35(46)25(5)51-38/h10-15,17-18,23-27,31-32,34-38,44,46-47H,9,16,19-21H2,1-8H3,(H,40,48)/b15-10+,22-18+/t23-,24+,25-,26+,27-,31-,32-,34+,35-,36-,37-,38+/m1/s1
• InChIKey: LKLZYIGKAPSGLF-IMUZZICPSA-N
• XLogP: 3.67
• TPSA: 190.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.90
LogP ≤ 5	3.67
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-methoxyphenyl)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-methoxyphenyl)carbamate (CID 10129569) 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-methoxyphenyl)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-methoxyphenyl)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-methoxyphenyl)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(OC)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-methoxyphenyl)carbamate?

The InChIKey is LKLZYIGKAPSGLF-IMUZZICPSA-N. The full InChI is InChI=1S/C39H58N2O12/c1-9-32-27(21-50-39(48)40-28-11-13-29(49-8)14-12-28)18-22(2)10-15-30(43)23(3)19-26(16-17-42)37(24(4)31(44)20-33(45)52-32)53-38-36(47)34(41(6)7)35(46)25(5)51-38/h10-15,17-18,23-27,31-32,34-38,44,46-47H,9,16,19-21H2,1-8H3,(H,40,48)/b15-10+,22-18+/t23-,24+,25-,26+,27-,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-methoxyphenyl)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-methoxyphenyl)carbamate has a molecular weight of 746.90 g/mol, XLogP of 3.67, 10 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-methoxyphenyl)carbamate is sourced from PubChem (CID 10129569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).