3-hydroxy-N-[3-[8-[(E)-6-hydroxy-3,5-dimethylhept-4-enyl]-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]propyl]-4-[2-[6-[(E)-2-hydroxypent-3-enyl]-3-methyloxan-2-yl]propanoylamino]-2-methylbutanamide

C41H72N2O8 — CID 171119387

IUPAC3-hydroxy-N-[3-[8-[(E)-6-hydroxy-3,5-dimethylhept-4-enyl]-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]propyl]-4-[2-[6-[(E)-2-hydroxypent-3-enyl]-3-methyloxan-2-yl]propanoylamino]-2-methylbutanamide
SMILESC/C=C/C(O)CC1CCC(C)C(C(C)C(=O)NCC(O)C(C)C(=O)NCCCC2OC3(CCCC(CCC(C)/C=C(\C)C(C)O)O3)CCC2C)O1
InChIInChI=1S/C41H72N2O8/c1-9-12-33(45)24-35-18-16-28(4)38(49-35)31(7)40(48)43-25-36(46)30(6)39(47)42-22-11-14-37-27(3)19-21-41(51-37)20-10-13-34(50-41)17-15-26(2)23-29(5)32(8)44/h9,12,23,26-28,30-38,44-46H,10-11,13-22,24-25H2,1-8H3,(H,42,47)(H,43,48)/b12-9+,29-23+
InChIKeyALEKAVGECURZMD-RLGHWQGSSA-N
MW721.03 g/mol
LogP5.97
Rot. Bonds18

About 3-hydroxy-N-[3-[8-[(E)-6-hydroxy-3,5-dimethylhept-4-enyl]-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]propyl]-4-[2-[6-[(E)-2-hydroxypent-3-enyl]-3-methyloxan-2-yl]propanoylamino]-2-methylbutanamide

3-hydroxy-N-[3-[8-[(E)-6-hydroxy-3,5-dimethylhept-4-enyl]-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]propyl]-4-[2-[6-[(E)-2-hydroxypent-3-enyl]-3-methyloxan-2-yl]propanoylamino]-2-methylbutanamide (PubChem CID 171119387) has the molecular formula C41H72N2O8 and a molecular weight of 721.03 g/mol. Its IUPAC name is 3-hydroxy-N-[3-[8-[(E)-6-hydroxy-3,5-dimethylhept-4-enyl]-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]propyl]-4-[2-[6-[(E)-2-hydroxypent-3-enyl]-3-methyloxan-2-yl]propanoylamino]-2-methylbutanamide.

Molecular Properties

Compound Name3-hydroxy-N-[3-[8-[(E)-6-hydroxy-3,5-dimethylhept-4-enyl]-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]propyl]-4-[2-[6-[(E)-2-hydroxypent-3-enyl]-3-methyloxan-2-yl]propanoylamino]-2-methylbutanamide
PubChem CID171119387
Molecular FormulaC41H72N2O8
Molecular Weight721.03 g/mol
Exact Mass720.53
IUPAC Name3-hydroxy-N-[3-[8-[(E)-6-hydroxy-3,5-dimethylhept-4-enyl]-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]propyl]-4-[2-[6-[(E)-2-hydroxypent-3-enyl]-3-methyloxan-2-yl]propanoylamino]-2-methylbutanamide
SMILESC/C=C/C(O)CC1CCC(C)C(C(C)C(=O)NCC(O)C(C)C(=O)NCCCC2OC3(CCCC(CCC(C)/C=C(\C)C(C)O)O3)CCC2C)O1
InChIInChI=1S/C41H72N2O8/c1-9-12-33(45)24-35-18-16-28(4)38(49-35)31(7)40(48)43-25-36(46)30(6)39(47)42-22-11-14-37-27(3)19-21-41(51-37)20-10-13-34(50-41)17-15-26(2)23-29(5)32(8)44/h9,12,23,26-28,30-38,44-46H,10-11,13-22,24-25H2,1-8H3,(H,42,47)(H,43,48)/b12-9+,29-23+
InChIKeyALEKAVGECURZMD-RLGHWQGSSA-N
XLogP5.97
TPSA146.58 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.03
LogP ≤ 55.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-hydroxy-N-[3-[8-[(E)-6-hydroxy-3,5-dimethylhept-4-enyl]-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]propyl]-4-[2-[6-[(E)-2-hydroxypent-3-enyl]-3-methyloxan-2-yl]propanoylamino]-2-methylbutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-N-[3-[8-[(E)-6-hydroxy-3,5-dimethylhept-4-enyl]-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]propyl]-4-[2-[6-[(E)-2-hydroxypent-3-enyl]-3-methyloxan-2-yl]propanoylamino]-2-methylbutanamide?
The IUPAC name of 3-hydroxy-N-[3-[8-[(E)-6-hydroxy-3,5-dimethylhept-4-enyl]-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]propyl]-4-[2-[6-[(E)-2-hydroxypent-3-enyl]-3-methyloxan-2-yl]propanoylamino]-2-methylbutanamide (CID 171119387) is 3-hydroxy-N-[3-[8-[(E)-6-hydroxy-3,5-dimethylhept-4-enyl]-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]propyl]-4-[2-[6-[(E)-2-hydroxypent-3-enyl]-3-methyloxan-2-yl]propanoylamino]-2-methylbutanamide.
What is the SMILES notation for 3-hydroxy-N-[3-[8-[(E)-6-hydroxy-3,5-dimethylhept-4-enyl]-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]propyl]-4-[2-[6-[(E)-2-hydroxypent-3-enyl]-3-methyloxan-2-yl]propanoylamino]-2-methylbutanamide?
The canonical SMILES for 3-hydroxy-N-[3-[8-[(E)-6-hydroxy-3,5-dimethylhept-4-enyl]-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]propyl]-4-[2-[6-[(E)-2-hydroxypent-3-enyl]-3-methyloxan-2-yl]propanoylamino]-2-methylbutanamide is C/C=C/C(O)CC1CCC(C)C(C(C)C(=O)NCC(O)C(C)C(=O)NCCCC2OC3(CCCC(CCC(C)/C=C(\C)C(C)O)O3)CCC2C)O1.
What is the InChIKey of 3-hydroxy-N-[3-[8-[(E)-6-hydroxy-3,5-dimethylhept-4-enyl]-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]propyl]-4-[2-[6-[(E)-2-hydroxypent-3-enyl]-3-methyloxan-2-yl]propanoylamino]-2-methylbutanamide?
The InChIKey is ALEKAVGECURZMD-RLGHWQGSSA-N. The full InChI is InChI=1S/C41H72N2O8/c1-9-12-33(45)24-35-18-16-28(4)38(49-35)31(7)40(48)43-25-36(46)30(6)39(47)42-22-11-14-37-27(3)19-21-41(51-37)20-10-13-34(50-41)17-15-26(2)23-29(5)32(8)44/h9,12,23,26-28,30-38,44-46H,10-11,13-22,24-25H2,1-8H3,(H,42,47)(H,43,48)/b12-9+,29-23+.
What are the key properties of 3-hydroxy-N-[3-[8-[(E)-6-hydroxy-3,5-dimethylhept-4-enyl]-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]propyl]-4-[2-[6-[(E)-2-hydroxypent-3-enyl]-3-methyloxan-2-yl]propanoylamino]-2-methylbutanamide?
3-hydroxy-N-[3-[8-[(E)-6-hydroxy-3,5-dimethylhept-4-enyl]-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]propyl]-4-[2-[6-[(E)-2-hydroxypent-3-enyl]-3-methyloxan-2-yl]propanoylamino]-2-methylbutanamide has a molecular weight of 721.03 g/mol, XLogP of 5.97, 18 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-N-[3-[8-[(E)-6-hydroxy-3,5-dimethylhept-4-enyl]-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]propyl]-4-[2-[6-[(E)-2-hydroxypent-3-enyl]-3-methyloxan-2-yl]propanoylamino]-2-methylbutanamide is sourced from PubChem (CID 171119387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).