N-[3,5-dihydroxy-6,6,8,8-tetramethyl-1-(5,6,7-trihydroxycyclohept-3-en-1-yl)oxynonan-2-yl]-3,3,5,5-tetramethylhexanamide

C30H57NO7 — CID 123637923

IUPACN-[3,5-dihydroxy-6,6,8,8-tetramethyl-1-(5,6,7-trihydroxycyclohept-3-en-1-yl)oxynonan-2-yl]-3,3,5,5-tetramethylhexanamide
SMILESCC(C)(C)CC(C)(C)CC(=O)NC(COC1CC=CC(O)C(O)C1O)C(O)CC(O)C(C)(C)CC(C)(C)C
InChIInChI=1S/C30H57NO7/c1-27(2,3)17-29(7,8)15-24(35)31-19(16-38-22-13-11-12-20(32)25(36)26(22)37)21(33)14-23(34)30(9,10)18-28(4,5)6/h11-12,19-23,25-26,32-34,36-37H,13-18H2,1-10H3,(H,31,35)
InChIKeyGYZOOPPBOPMMDV-UHFFFAOYSA-N
MW543.79 g/mol
LogP3.33
Rot. Bonds12

About N-[3,5-dihydroxy-6,6,8,8-tetramethyl-1-(5,6,7-trihydroxycyclohept-3-en-1-yl)oxynonan-2-yl]-3,3,5,5-tetramethylhexanamide

N-[3,5-dihydroxy-6,6,8,8-tetramethyl-1-(5,6,7-trihydroxycyclohept-3-en-1-yl)oxynonan-2-yl]-3,3,5,5-tetramethylhexanamide (PubChem CID 123637923) has the molecular formula C30H57NO7 and a molecular weight of 543.79 g/mol. Its IUPAC name is N-[3,5-dihydroxy-6,6,8,8-tetramethyl-1-(5,6,7-trihydroxycyclohept-3-en-1-yl)oxynonan-2-yl]-3,3,5,5-tetramethylhexanamide.

Molecular Properties

Compound NameN-[3,5-dihydroxy-6,6,8,8-tetramethyl-1-(5,6,7-trihydroxycyclohept-3-en-1-yl)oxynonan-2-yl]-3,3,5,5-tetramethylhexanamide
PubChem CID123637923
Molecular FormulaC30H57NO7
Molecular Weight543.79 g/mol
Exact Mass543.41
IUPAC NameN-[3,5-dihydroxy-6,6,8,8-tetramethyl-1-(5,6,7-trihydroxycyclohept-3-en-1-yl)oxynonan-2-yl]-3,3,5,5-tetramethylhexanamide
SMILESCC(C)(C)CC(C)(C)CC(=O)NC(COC1CC=CC(O)C(O)C1O)C(O)CC(O)C(C)(C)CC(C)(C)C
InChIInChI=1S/C30H57NO7/c1-27(2,3)17-29(7,8)15-24(35)31-19(16-38-22-13-11-12-20(32)25(36)26(22)37)21(33)14-23(34)30(9,10)18-28(4,5)6/h11-12,19-23,25-26,32-34,36-37H,13-18H2,1-10H3,(H,31,35)
InChIKeyGYZOOPPBOPMMDV-UHFFFAOYSA-N
XLogP3.33
TPSA139.48 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.79
LogP ≤ 53.33
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3,5-dihydroxy-6,6,8,8-tetramethyl-1-(5,6,7-trihydroxycyclohept-3-en-1-yl)oxynonan-2-yl]-3,3,5,5-tetramethylhexanamide?
The IUPAC name of N-[3,5-dihydroxy-6,6,8,8-tetramethyl-1-(5,6,7-trihydroxycyclohept-3-en-1-yl)oxynonan-2-yl]-3,3,5,5-tetramethylhexanamide (CID 123637923) is N-[3,5-dihydroxy-6,6,8,8-tetramethyl-1-(5,6,7-trihydroxycyclohept-3-en-1-yl)oxynonan-2-yl]-3,3,5,5-tetramethylhexanamide.
What is the SMILES notation for N-[3,5-dihydroxy-6,6,8,8-tetramethyl-1-(5,6,7-trihydroxycyclohept-3-en-1-yl)oxynonan-2-yl]-3,3,5,5-tetramethylhexanamide?
The canonical SMILES for N-[3,5-dihydroxy-6,6,8,8-tetramethyl-1-(5,6,7-trihydroxycyclohept-3-en-1-yl)oxynonan-2-yl]-3,3,5,5-tetramethylhexanamide is CC(C)(C)CC(C)(C)CC(=O)NC(COC1CC=CC(O)C(O)C1O)C(O)CC(O)C(C)(C)CC(C)(C)C.
What is the InChIKey of N-[3,5-dihydroxy-6,6,8,8-tetramethyl-1-(5,6,7-trihydroxycyclohept-3-en-1-yl)oxynonan-2-yl]-3,3,5,5-tetramethylhexanamide?
The InChIKey is GYZOOPPBOPMMDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H57NO7/c1-27(2,3)17-29(7,8)15-24(35)31-19(16-38-22-13-11-12-20(32)25(36)26(22)37)21(33)14-23(34)30(9,10)18-28(4,5)6/h11-12,19-23,25-26,32-34,36-37H,13-18H2,1-10H3,(H,31,35).
What are the key properties of N-[3,5-dihydroxy-6,6,8,8-tetramethyl-1-(5,6,7-trihydroxycyclohept-3-en-1-yl)oxynonan-2-yl]-3,3,5,5-tetramethylhexanamide?
N-[3,5-dihydroxy-6,6,8,8-tetramethyl-1-(5,6,7-trihydroxycyclohept-3-en-1-yl)oxynonan-2-yl]-3,3,5,5-tetramethylhexanamide has a molecular weight of 543.79 g/mol, XLogP of 3.33, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-dihydroxy-6,6,8,8-tetramethyl-1-(5,6,7-trihydroxycyclohept-3-en-1-yl)oxynonan-2-yl]-3,3,5,5-tetramethylhexanamide is sourced from PubChem (CID 123637923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).