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

C34H54N2O11 — CID 6478747

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

[(2R,3R,4E,6E,9R,12R,13S,14R)-12-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-2-ethyl-11-formyl-14-hydroxy-5,9,13-trimethyl-8,16-dioxo-1-oxacyclohexadeca-4,6-dien-3-yl]methyl N-prop-2-enylcarbamate (PubChem CID 6478747) has the molecular formula C34H54N2O11 and a molecular weight of 666.81 g/mol. Its IUPAC name is [(2R,3R,4E,6E,9R,12R,13S,14R)-12-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-2-ethyl-11-formyl-14-hydroxy-5,9,13-trimethyl-8,16-dioxo-1-oxacyclohexadeca-4,6-dien-3-yl]methyl N-prop-2-enylcarbamate.

Molecular Properties

• Compound Name: [(2R,3R,4E,6E,9R,12R,13S,14R)-12-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-2-ethyl-11-formyl-14-hydroxy-5,9,13-trimethyl-8,16-dioxo-1-oxacyclohexadeca-4,6-dien-3-yl]methyl N-prop-2-enylcarbamate
• PubChem CID: 6478747
• Molecular Formula: C34H54N2O11
• Molecular Weight: 666.81 g/mol
• Exact Mass: 666.37
• IUPAC Name: [(2R,3R,4E,6E,9R,12R,13S,14R)-12-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-2-ethyl-11-formyl-14-hydroxy-5,9,13-trimethyl-8,16-dioxo-1-oxacyclohexadeca-4,6-dien-3-yl]methyl N-prop-2-enylcarbamate
• SMILES: C=CCNC(=O)OC[C@H]1/C=C(C)/C=C/C(=O)[C@H](C)CC(C=O)[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](C)[C@H](O)CC(=O)O[C@@H]1CC
• InChI: InChI=1S/C34H54N2O11/c1-9-13-35-34(43)44-18-24-14-19(3)11-12-25(38)20(4)15-23(17-37)32(21(5)26(39)16-28(40)46-27(24)10-2)47-33-31(42)29(36(7)8)30(41)22(6)45-33/h9,11-12,14,17,20-24,26-27,29-33,39,41-42H,1,10,13,15-16,18H2,2-8H3,(H,35,43)/b12-11+,19-14+/t20-,21+,22-,23?,24-,26-,27-,29+,30-,31-,32-,33+/m1/s1
• InChIKey: DDCMIPYPLWJXEE-LZLQHPROSA-N
• XLogP: 1.93
• TPSA: 181.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.81
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2R,3R,4E,6E,9R,12R,13S,14R)-12-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-2-ethyl-11-formyl-14-hydroxy-5,9,13-trimethyl-8,16-dioxo-1-oxacyclohexadeca-4,6-dien-3-yl]methyl N-prop-2-enylcarbamate (CID 6478747) is [(2R,3R,4E,6E,9R,12R,13S,14R)-12-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-2-ethyl-11-formyl-14-hydroxy-5,9,13-trimethyl-8,16-dioxo-1-oxacyclohexadeca-4,6-dien-3-yl]methyl N-prop-2-enylcarbamate.

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

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

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

The InChIKey is DDCMIPYPLWJXEE-LZLQHPROSA-N. The full InChI is InChI=1S/C34H54N2O11/c1-9-13-35-34(43)44-18-24-14-19(3)11-12-25(38)20(4)15-23(17-37)32(21(5)26(39)16-28(40)46-27(24)10-2)47-33-31(42)29(36(7)8)30(41)22(6)45-33/h9,11-12,14,17,20-24,26-27,29-33,39,41-42H,1,10,13,15-16,18H2,2-8H3,(H,35,43)/b12-11+,19-14+/t20-,21+,22-,23?,24-,26-,27-,29+,30-,31-,32-,33+/m1/s1.

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

[(2R,3R,4E,6E,9R,12R,13S,14R)-12-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-2-ethyl-11-formyl-14-hydroxy-5,9,13-trimethyl-8,16-dioxo-1-oxacyclohexadeca-4,6-dien-3-yl]methyl N-prop-2-enylcarbamate has a molecular weight of 666.81 g/mol, XLogP of 1.93, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4E,6E,9R,12R,13S,14R)-12-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-2-ethyl-11-formyl-14-hydroxy-5,9,13-trimethyl-8,16-dioxo-1-oxacyclohexadeca-4,6-dien-3-yl]methyl N-prop-2-enylcarbamate is sourced from PubChem (CID 6478747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).