(2R)-1-heptoxy-N,N-dimethyl-3-[7-[[(2S,15S)-12-methyl-6-(4-methylpentyl)-15-pentacyclo[9.8.0.02,8.05,8.012,17]nonadec-17-enyl]oxy]heptoxy]propan-2-amine

C45H81NO3 — CID 144911731

IUPAC(2R)-1-heptoxy-N,N-dimethyl-3-[7-[[(2S,15S)-12-methyl-6-(4-methylpentyl)-15-pentacyclo[9.8.0.02,8.05,8.012,17]nonadec-17-enyl]oxy]heptoxy]propan-2-amine
SMILESCCCCCCCOC[C@H](COCCCCCCCO[C@H]1CCC2(C)C(=CCC3C2CCC24CC(CCCC(C)C)C2CC[C@@H]34)C1)N(C)C
InChIInChI=1S/C45H81NO3/c1-7-8-9-11-14-28-47-33-38(46(5)6)34-48-29-15-12-10-13-16-30-49-39-24-26-44(4)37(31-39)20-21-40-42(44)25-27-45-32-36(19-17-18-35(2)3)41(45)22-23-43(40)45/h20,35-36,38-43H,7-19,21-34H2,1-6H3/t36?,38-,39+,40?,41?,42?,43+,44?,45?/m1/s1
InChIKeyDGBSHPFGZMOPGD-ILUXUWBSSA-N
MW684.15 g/mol
LogP11.66
Rot. Bonds24

About (2R)-1-heptoxy-N,N-dimethyl-3-[7-[[(2S,15S)-12-methyl-6-(4-methylpentyl)-15-pentacyclo[9.8.0.02,8.05,8.012,17]nonadec-17-enyl]oxy]heptoxy]propan-2-amine

(2R)-1-heptoxy-N,N-dimethyl-3-[7-[[(2S,15S)-12-methyl-6-(4-methylpentyl)-15-pentacyclo[9.8.0.02,8.05,8.012,17]nonadec-17-enyl]oxy]heptoxy]propan-2-amine (PubChem CID 144911731) has the molecular formula C45H81NO3 and a molecular weight of 684.15 g/mol. Its IUPAC name is (2R)-1-heptoxy-N,N-dimethyl-3-[7-[[(2S,15S)-12-methyl-6-(4-methylpentyl)-15-pentacyclo[9.8.0.02,8.05,8.012,17]nonadec-17-enyl]oxy]heptoxy]propan-2-amine.

Molecular Properties

Compound Name(2R)-1-heptoxy-N,N-dimethyl-3-[7-[[(2S,15S)-12-methyl-6-(4-methylpentyl)-15-pentacyclo[9.8.0.02,8.05,8.012,17]nonadec-17-enyl]oxy]heptoxy]propan-2-amine
PubChem CID144911731
Molecular FormulaC45H81NO3
Molecular Weight684.15 g/mol
Exact Mass683.62
IUPAC Name(2R)-1-heptoxy-N,N-dimethyl-3-[7-[[(2S,15S)-12-methyl-6-(4-methylpentyl)-15-pentacyclo[9.8.0.02,8.05,8.012,17]nonadec-17-enyl]oxy]heptoxy]propan-2-amine
SMILESCCCCCCCOC[C@H](COCCCCCCCO[C@H]1CCC2(C)C(=CCC3C2CCC24CC(CCCC(C)C)C2CC[C@@H]34)C1)N(C)C
InChIInChI=1S/C45H81NO3/c1-7-8-9-11-14-28-47-33-38(46(5)6)34-48-29-15-12-10-13-16-30-49-39-24-26-44(4)37(31-39)20-21-40-42(44)25-27-45-32-36(19-17-18-35(2)3)41(45)22-23-43(40)45/h20,35-36,38-43H,7-19,21-34H2,1-6H3/t36?,38-,39+,40?,41?,42?,43+,44?,45?/m1/s1
InChIKeyDGBSHPFGZMOPGD-ILUXUWBSSA-N
XLogP11.66
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.15
LogP ≤ 511.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R)-1-heptoxy-N,N-dimethyl-3-[7-[[(2S,15S)-12-methyl-6-(4-methylpentyl)-15-pentacyclo[9.8.0.02,8.05,8.012,17]nonadec-17-enyl]oxy]heptoxy]propan-2-amine with MolForge

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Related Compounds

(2S)-1-[8-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]octoxy]-N,N-dimethyl-3-pentoxypropan-2-amine
CID 50991101
(2R)-1-butoxy-3-[8-[[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]octoxy]-N,N-dimethylpropan-2-amine
CID 66960042
3-butoxy-2-(dimethylamino)propan-1-ol;10,13-dimethyl-17-(5-methylhexyl)-3-octoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 144911718
(2R)-1-[6-[[(3S,8S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]hexoxy]-N,N-dimethyl-3-[(Z)-octadec-9-enoxy]propan-2-amine
CID 129105599
(2S)-1-[8-[[(3S,8S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]octoxy]-N,N-dimethyl-3-[(Z)-pent-2-enoxy]propan-2-amine
CID 155463567
1-[8-[[(9S,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]octoxy]-N,N-dimethyl-3-[(Z)-pent-2-enoxy]propan-2-amine
CID 67965948
[(1S,2S,5R,6S,8S,11S,12R,15S)-12-methyl-6-(4-methylpentyl)-15-pentacyclo[9.8.0.02,8.05,8.012,17]nonadec-17-enyl] 4-oxopentanoate
CID 166116626
(3S,10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-3-pentoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 58232681
1-[4-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]butoxy]-3-octoxypropan-2-amine
CID 75596398
(2R)-1-[4-[[(3S,8S,9S,10R,13R,14S,17S)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]butoxy]-N-methyl-3-[(Z)-octadec-9-enoxy]propan-2-amine
CID 146209613
N"-[(2S)-1-[4-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]butoxy]-3-octoxypropan-2-yl]methanetriamine
CID 129106394
2-[3-[[(3S,10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propoxy]-N,N-dimethyl-3-octadeca-9,12-dienoxypropan-1-amine
CID 90917097

Frequently Asked Questions

What is the IUPAC name of (2R)-1-heptoxy-N,N-dimethyl-3-[7-[[(2S,15S)-12-methyl-6-(4-methylpentyl)-15-pentacyclo[9.8.0.02,8.05,8.012,17]nonadec-17-enyl]oxy]heptoxy]propan-2-amine?
The IUPAC name of (2R)-1-heptoxy-N,N-dimethyl-3-[7-[[(2S,15S)-12-methyl-6-(4-methylpentyl)-15-pentacyclo[9.8.0.02,8.05,8.012,17]nonadec-17-enyl]oxy]heptoxy]propan-2-amine (CID 144911731) is (2R)-1-heptoxy-N,N-dimethyl-3-[7-[[(2S,15S)-12-methyl-6-(4-methylpentyl)-15-pentacyclo[9.8.0.02,8.05,8.012,17]nonadec-17-enyl]oxy]heptoxy]propan-2-amine.
What is the SMILES notation for (2R)-1-heptoxy-N,N-dimethyl-3-[7-[[(2S,15S)-12-methyl-6-(4-methylpentyl)-15-pentacyclo[9.8.0.02,8.05,8.012,17]nonadec-17-enyl]oxy]heptoxy]propan-2-amine?
The canonical SMILES for (2R)-1-heptoxy-N,N-dimethyl-3-[7-[[(2S,15S)-12-methyl-6-(4-methylpentyl)-15-pentacyclo[9.8.0.02,8.05,8.012,17]nonadec-17-enyl]oxy]heptoxy]propan-2-amine is CCCCCCCOC[C@H](COCCCCCCCO[C@H]1CCC2(C)C(=CCC3C2CCC24CC(CCCC(C)C)C2CC[C@@H]34)C1)N(C)C.
What is the InChIKey of (2R)-1-heptoxy-N,N-dimethyl-3-[7-[[(2S,15S)-12-methyl-6-(4-methylpentyl)-15-pentacyclo[9.8.0.02,8.05,8.012,17]nonadec-17-enyl]oxy]heptoxy]propan-2-amine?
The InChIKey is DGBSHPFGZMOPGD-ILUXUWBSSA-N. The full InChI is InChI=1S/C45H81NO3/c1-7-8-9-11-14-28-47-33-38(46(5)6)34-48-29-15-12-10-13-16-30-49-39-24-26-44(4)37(31-39)20-21-40-42(44)25-27-45-32-36(19-17-18-35(2)3)41(45)22-23-43(40)45/h20,35-36,38-43H,7-19,21-34H2,1-6H3/t36?,38-,39+,40?,41?,42?,43+,44?,45?/m1/s1.
What are the key properties of (2R)-1-heptoxy-N,N-dimethyl-3-[7-[[(2S,15S)-12-methyl-6-(4-methylpentyl)-15-pentacyclo[9.8.0.02,8.05,8.012,17]nonadec-17-enyl]oxy]heptoxy]propan-2-amine?
(2R)-1-heptoxy-N,N-dimethyl-3-[7-[[(2S,15S)-12-methyl-6-(4-methylpentyl)-15-pentacyclo[9.8.0.02,8.05,8.012,17]nonadec-17-enyl]oxy]heptoxy]propan-2-amine has a molecular weight of 684.15 g/mol, XLogP of 11.66, 24 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-heptoxy-N,N-dimethyl-3-[7-[[(2S,15S)-12-methyl-6-(4-methylpentyl)-15-pentacyclo[9.8.0.02,8.05,8.012,17]nonadec-17-enyl]oxy]heptoxy]propan-2-amine is sourced from PubChem (CID 144911731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).