(4R,5S,6R,9R,11E,13E,15R,16R)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13-trimethyl-2,10-dioxo-15-(prop-2-ynoxymethyl)-1-oxacyclohexadeca-11,13-diene-7-carbaldehyde

C33H51NO10 — CID 6478760

About (4R,5S,6R,9R,11E,13E,15R,16R)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13-trimethyl-2,10-dioxo-15-(prop-2-ynoxymethyl)-1-oxacyclohexadeca-11,13-diene-7-carbaldehyde

(4R,5S,6R,9R,11E,13E,15R,16R)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13-trimethyl-2,10-dioxo-15-(prop-2-ynoxymethyl)-1-oxacyclohexadeca-11,13-diene-7-carbaldehyde (PubChem CID 6478760) has the molecular formula C33H51NO10 and a molecular weight of 621.77 g/mol. Its IUPAC name is (4R,5S,6R,9R,11E,13E,15R,16R)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13-trimethyl-2,10-dioxo-15-(prop-2-ynoxymethyl)-1-oxacyclohexadeca-11,13-diene-7-carbaldehyde.

Molecular Properties

• Compound Name: (4R,5S,6R,9R,11E,13E,15R,16R)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13-trimethyl-2,10-dioxo-15-(prop-2-ynoxymethyl)-1-oxacyclohexadeca-11,13-diene-7-carbaldehyde
• PubChem CID: 6478760
• Molecular Formula: C33H51NO10
• Molecular Weight: 621.77 g/mol
• Exact Mass: 621.35
• IUPAC Name: (4R,5S,6R,9R,11E,13E,15R,16R)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13-trimethyl-2,10-dioxo-15-(prop-2-ynoxymethyl)-1-oxacyclohexadeca-11,13-diene-7-carbaldehyde
• SMILES: C#CCOC[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/C33H51NO10/c1-9-13-41-18-24-14-19(3)11-12-25(36)20(4)15-23(17-35)32(21(5)26(37)16-28(38)43-27(24)10-2)44-33-31(40)29(34(7)8)30(39)22(6)42-33/h1,11-12,14,17,20-24,26-27,29-33,37,39-40H,10,13,15-16,18H2,2-8H3/b12-11+,19-14+/t20-,21+,22-,23?,24-,26-,27-,29+,30-,31-,32-,33+/m1/s1
• InChIKey: YWGSCGKAJHGCMC-LZLQHPROSA-N
• XLogP: 1.67
• TPSA: 152.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.77
LogP ≤ 5	1.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6R,9R,11E,13E,15R,16R)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13-trimethyl-2,10-dioxo-15-(prop-2-ynoxymethyl)-1-oxacyclohexadeca-11,13-diene-7-carbaldehyde?

The IUPAC name of (4R,5S,6R,9R,11E,13E,15R,16R)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13-trimethyl-2,10-dioxo-15-(prop-2-ynoxymethyl)-1-oxacyclohexadeca-11,13-diene-7-carbaldehyde (CID 6478760) is (4R,5S,6R,9R,11E,13E,15R,16R)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13-trimethyl-2,10-dioxo-15-(prop-2-ynoxymethyl)-1-oxacyclohexadeca-11,13-diene-7-carbaldehyde.

What is the SMILES notation for (4R,5S,6R,9R,11E,13E,15R,16R)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13-trimethyl-2,10-dioxo-15-(prop-2-ynoxymethyl)-1-oxacyclohexadeca-11,13-diene-7-carbaldehyde?

The canonical SMILES for (4R,5S,6R,9R,11E,13E,15R,16R)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13-trimethyl-2,10-dioxo-15-(prop-2-ynoxymethyl)-1-oxacyclohexadeca-11,13-diene-7-carbaldehyde is C#CCOC[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 (4R,5S,6R,9R,11E,13E,15R,16R)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13-trimethyl-2,10-dioxo-15-(prop-2-ynoxymethyl)-1-oxacyclohexadeca-11,13-diene-7-carbaldehyde?

The InChIKey is YWGSCGKAJHGCMC-LZLQHPROSA-N. The full InChI is InChI=1S/C33H51NO10/c1-9-13-41-18-24-14-19(3)11-12-25(36)20(4)15-23(17-35)32(21(5)26(37)16-28(38)43-27(24)10-2)44-33-31(40)29(34(7)8)30(39)22(6)42-33/h1,11-12,14,17,20-24,26-27,29-33,37,39-40H,10,13,15-16,18H2,2-8H3/b12-11+,19-14+/t20-,21+,22-,23?,24-,26-,27-,29+,30-,31-,32-,33+/m1/s1.

What are the key properties of (4R,5S,6R,9R,11E,13E,15R,16R)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13-trimethyl-2,10-dioxo-15-(prop-2-ynoxymethyl)-1-oxacyclohexadeca-11,13-diene-7-carbaldehyde?

(4R,5S,6R,9R,11E,13E,15R,16R)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13-trimethyl-2,10-dioxo-15-(prop-2-ynoxymethyl)-1-oxacyclohexadeca-11,13-diene-7-carbaldehyde has a molecular weight of 621.77 g/mol, XLogP of 1.67, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S,6R,9R,11E,13E,15R,16R)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13-trimethyl-2,10-dioxo-15-(prop-2-ynoxymethyl)-1-oxacyclohexadeca-11,13-diene-7-carbaldehyde is sourced from PubChem (CID 6478760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).