(4R,5S,6S,7S,9S)-6-[4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,7,9,13-tetramethyl-9-prop-2-enoxy-1-oxacyclohexadeca-11,13-diene-2,10-dione

C33H55NO10 — CID 91402412

About (4R,5S,6S,7S,9S)-6-[4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,7,9,13-tetramethyl-9-prop-2-enoxy-1-oxacyclohexadeca-11,13-diene-2,10-dione

(4R,5S,6S,7S,9S)-6-[4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,7,9,13-tetramethyl-9-prop-2-enoxy-1-oxacyclohexadeca-11,13-diene-2,10-dione (PubChem CID 91402412) has the molecular formula C33H55NO10 and a molecular weight of 625.80 g/mol. Its IUPAC name is (4R,5S,6S,7S,9S)-6-[4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,7,9,13-tetramethyl-9-prop-2-enoxy-1-oxacyclohexadeca-11,13-diene-2,10-dione.

Molecular Properties

• Compound Name: (4R,5S,6S,7S,9S)-6-[4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,7,9,13-tetramethyl-9-prop-2-enoxy-1-oxacyclohexadeca-11,13-diene-2,10-dione
• PubChem CID: 91402412
• Molecular Formula: C33H55NO10
• Molecular Weight: 625.80 g/mol
• Exact Mass: 625.38
• IUPAC Name: (4R,5S,6S,7S,9S)-6-[4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,7,9,13-tetramethyl-9-prop-2-enoxy-1-oxacyclohexadeca-11,13-diene-2,10-dione
• SMILES: C=CCO[C@@]1(C)C[C@H](C)[C@H](OC2OC(C)C(O)C(N(C)C)C2O)[C@@H](C)[C@H](O)CC(=O)OC(CC)C(CO)C=C(C)C=CC1=O
• InChI: InChI=1S/C33H55NO10/c1-10-14-41-33(7)17-20(4)31(44-32-30(40)28(34(8)9)29(39)22(6)42-32)21(5)24(36)16-27(38)43-25(11-2)23(18-35)15-19(3)12-13-26(33)37/h10,12-13,15,20-25,28-32,35-36,39-40H,1,11,14,16-18H2,2-9H3/t20-,21-,22?,23?,24+,25?,28?,29?,30?,31-,32?,33-/m0/s1
• InChIKey: VBTNWOHKEBSVHL-KTESJBMLSA-N
• XLogP: 2.16
• TPSA: 155.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.80
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (4R,5S,6S,7S,9S)-6-[4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,7,9,13-tetramethyl-9-prop-2-enoxy-1-oxacyclohexadeca-11,13-diene-2,10-dione (CID 91402412) is (4R,5S,6S,7S,9S)-6-[4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,7,9,13-tetramethyl-9-prop-2-enoxy-1-oxacyclohexadeca-11,13-diene-2,10-dione.

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

The canonical SMILES for (4R,5S,6S,7S,9S)-6-[4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,7,9,13-tetramethyl-9-prop-2-enoxy-1-oxacyclohexadeca-11,13-diene-2,10-dione is C=CCO[C@@]1(C)C[C@H](C)[C@H](OC2OC(C)C(O)C(N(C)C)C2O)[C@@H](C)[C@H](O)CC(=O)OC(CC)C(CO)C=C(C)C=CC1=O.

What is the InChIKey of (4R,5S,6S,7S,9S)-6-[4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,7,9,13-tetramethyl-9-prop-2-enoxy-1-oxacyclohexadeca-11,13-diene-2,10-dione?

The InChIKey is VBTNWOHKEBSVHL-KTESJBMLSA-N. The full InChI is InChI=1S/C33H55NO10/c1-10-14-41-33(7)17-20(4)31(44-32-30(40)28(34(8)9)29(39)22(6)42-32)21(5)24(36)16-27(38)43-25(11-2)23(18-35)15-19(3)12-13-26(33)37/h10,12-13,15,20-25,28-32,35-36,39-40H,1,11,14,16-18H2,2-9H3/t20-,21-,22?,23?,24+,25?,28?,29?,30?,31-,32?,33-/m0/s1.

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

(4R,5S,6S,7S,9S)-6-[4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,7,9,13-tetramethyl-9-prop-2-enoxy-1-oxacyclohexadeca-11,13-diene-2,10-dione has a molecular weight of 625.80 g/mol, XLogP of 2.16, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S,6S,7S,9S)-6-[4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,7,9,13-tetramethyl-9-prop-2-enoxy-1-oxacyclohexadeca-11,13-diene-2,10-dione is sourced from PubChem (CID 91402412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).