(4S,5S,6S)-2-methoxy-6-methyl-3-[methyl(thiophen-2-ylmethyl)amino]-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-ene-1,4-diol

C29H45NO3S — CID 130357976

IUPAC(4S,5S,6S)-2-methoxy-6-methyl-3-[methyl(thiophen-2-ylmethyl)amino]-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-ene-1,4-diol
SMILESCOC1=C(N(C)Cc2cccs2)[C@@H](O)[C@@H](C/C=C(\C)CC/C=C(\C)CCC=C(C)C)[C@H](C)C1O
InChIInChI=1S/C29H45NO3S/c1-20(2)11-8-12-21(3)13-9-14-22(4)16-17-25-23(5)27(31)29(33-7)26(28(25)32)30(6)19-24-15-10-18-34-24/h10-11,13,15-16,18,23,25,27-28,31-32H,8-9,12,14,17,19H2,1-7H3/b21-13+,22-16+/t23-,25-,27?,28-/m0/s1
InChIKeyIKAZKYANOFDTOI-FVRFXLTGSA-N
MW487.75 g/mol
LogP6.83
Rot. Bonds12

About (4S,5S,6S)-2-methoxy-6-methyl-3-[methyl(thiophen-2-ylmethyl)amino]-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-ene-1,4-diol

(4S,5S,6S)-2-methoxy-6-methyl-3-[methyl(thiophen-2-ylmethyl)amino]-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-ene-1,4-diol (PubChem CID 130357976) has the molecular formula C29H45NO3S and a molecular weight of 487.75 g/mol. Its IUPAC name is (4S,5S,6S)-2-methoxy-6-methyl-3-[methyl(thiophen-2-ylmethyl)amino]-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-ene-1,4-diol.

Molecular Properties

Compound Name(4S,5S,6S)-2-methoxy-6-methyl-3-[methyl(thiophen-2-ylmethyl)amino]-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-ene-1,4-diol
PubChem CID130357976
Molecular FormulaC29H45NO3S
Molecular Weight487.75 g/mol
Exact Mass487.31
IUPAC Name(4S,5S,6S)-2-methoxy-6-methyl-3-[methyl(thiophen-2-ylmethyl)amino]-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-ene-1,4-diol
SMILESCOC1=C(N(C)Cc2cccs2)[C@@H](O)[C@@H](C/C=C(\C)CC/C=C(\C)CCC=C(C)C)[C@H](C)C1O
InChIInChI=1S/C29H45NO3S/c1-20(2)11-8-12-21(3)13-9-14-22(4)16-17-25-23(5)27(31)29(33-7)26(28(25)32)30(6)19-24-15-10-18-34-24/h10-11,13,15-16,18,23,25,27-28,31-32H,8-9,12,14,17,19H2,1-7H3/b21-13+,22-16+/t23-,25-,27?,28-/m0/s1
InChIKeyIKAZKYANOFDTOI-FVRFXLTGSA-N
XLogP6.83
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.75
LogP ≤ 56.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4,8,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaenyl)thiophene
CID 123540837
(4S,5S,6S)-3-amino-2,4-dimethoxy-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-ol
CID 170328442
N-ethyl-4-methyl-6-thiophen-2-ylhex-3-en-1-amine
CID 79598190
[3-chloro-4-methoxy-5-methyl-2-oxo-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-3-en-1-yl] acetate
CID 118674734
4-hydroxy-5-(11-hydroxy-3,7,11-trimethyldodeca-2,6-dienyl)-2,3-dimethoxy-6-methylcyclohex-2-en-1-one
CID 66794142
(1R)-1-[2-[methyl(thiophen-2-ylmethyl)amino]phenyl]ethanol
CID 78939689
(4S,5S,6S)-3-(3-aminopropylamino)-4-hydroxy-2-methoxy-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one
CID 130357896
4-[methyl(thiophen-2-ylmethyl)amino]butan-2-one
CID 60648007
(10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraene
CID 173158415
(14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 131954652
2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 173324782
2-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaenyl]-2H-chromen-6-ol
CID 102439475

Frequently Asked Questions

What is the IUPAC name of (4S,5S,6S)-2-methoxy-6-methyl-3-[methyl(thiophen-2-ylmethyl)amino]-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-ene-1,4-diol?
The IUPAC name of (4S,5S,6S)-2-methoxy-6-methyl-3-[methyl(thiophen-2-ylmethyl)amino]-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-ene-1,4-diol (CID 130357976) is (4S,5S,6S)-2-methoxy-6-methyl-3-[methyl(thiophen-2-ylmethyl)amino]-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-ene-1,4-diol.
What is the SMILES notation for (4S,5S,6S)-2-methoxy-6-methyl-3-[methyl(thiophen-2-ylmethyl)amino]-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-ene-1,4-diol?
The canonical SMILES for (4S,5S,6S)-2-methoxy-6-methyl-3-[methyl(thiophen-2-ylmethyl)amino]-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-ene-1,4-diol is COC1=C(N(C)Cc2cccs2)[C@@H](O)[C@@H](C/C=C(\C)CC/C=C(\C)CCC=C(C)C)[C@H](C)C1O.
What is the InChIKey of (4S,5S,6S)-2-methoxy-6-methyl-3-[methyl(thiophen-2-ylmethyl)amino]-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-ene-1,4-diol?
The InChIKey is IKAZKYANOFDTOI-FVRFXLTGSA-N. The full InChI is InChI=1S/C29H45NO3S/c1-20(2)11-8-12-21(3)13-9-14-22(4)16-17-25-23(5)27(31)29(33-7)26(28(25)32)30(6)19-24-15-10-18-34-24/h10-11,13,15-16,18,23,25,27-28,31-32H,8-9,12,14,17,19H2,1-7H3/b21-13+,22-16+/t23-,25-,27?,28-/m0/s1.
What are the key properties of (4S,5S,6S)-2-methoxy-6-methyl-3-[methyl(thiophen-2-ylmethyl)amino]-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-ene-1,4-diol?
(4S,5S,6S)-2-methoxy-6-methyl-3-[methyl(thiophen-2-ylmethyl)amino]-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-ene-1,4-diol has a molecular weight of 487.75 g/mol, XLogP of 6.83, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S,6S)-2-methoxy-6-methyl-3-[methyl(thiophen-2-ylmethyl)amino]-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-ene-1,4-diol is sourced from PubChem (CID 130357976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).