[5-[[1-adamantylmethyl(2,3-dihydroxypropyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-cyclohexylmethanone

C43H65NO5 — CID 3701435

IUPAC[5-[[1-adamantylmethyl(2,3-dihydroxypropyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-cyclohexylmethanone
SMILESCC12CCC(O)CC13C=CC1(C(C(=O)C4CCCCC4)=C3)C2CCC2(C)C1CCC2(O)CN(CC(O)CO)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C43H65NO5/c1-38-11-8-32(46)22-41(38)14-15-43(34(23-41)37(48)31-6-4-3-5-7-31)35(38)9-12-39(2)36(43)10-13-42(39,49)27-44(24-33(47)25-45)26-40-19-28-16-29(20-40)18-30(17-28)21-40/h14-15,23,28-33,35-36,45-47,49H,3-13,16-22,24-27H2,1-2H3
InChIKeyHTWKKSQTWPNZIH-UHFFFAOYSA-N
MW675.99 g/mol
LogP6.60
Rot. Bonds9

About [5-[[1-adamantylmethyl(2,3-dihydroxypropyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-cyclohexylmethanone

[5-[[1-adamantylmethyl(2,3-dihydroxypropyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-cyclohexylmethanone (PubChem CID 3701435) has the molecular formula C43H65NO5 and a molecular weight of 675.99 g/mol. Its IUPAC name is [5-[[1-adamantylmethyl(2,3-dihydroxypropyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-cyclohexylmethanone.

Molecular Properties

Compound Name[5-[[1-adamantylmethyl(2,3-dihydroxypropyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-cyclohexylmethanone
PubChem CID3701435
Molecular FormulaC43H65NO5
Molecular Weight675.99 g/mol
Exact Mass675.49
IUPAC Name[5-[[1-adamantylmethyl(2,3-dihydroxypropyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-cyclohexylmethanone
SMILESCC12CCC(O)CC13C=CC1(C(C(=O)C4CCCCC4)=C3)C2CCC2(C)C1CCC2(O)CN(CC(O)CO)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C43H65NO5/c1-38-11-8-32(46)22-41(38)14-15-43(34(23-41)37(48)31-6-4-3-5-7-31)35(38)9-12-39(2)36(43)10-13-42(39,49)27-44(24-33(47)25-45)26-40-19-28-16-29(20-40)18-30(17-28)21-40/h14-15,23,28-33,35-36,45-47,49H,3-13,16-22,24-27H2,1-2H3
InChIKeyHTWKKSQTWPNZIH-UHFFFAOYSA-N
XLogP6.60
TPSA101.23 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.99
LogP ≤ 56.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [5-[[1-adamantylmethyl(2,3-dihydroxypropyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-cyclohexylmethanone with MolForge

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Related Compounds

2,3-Dihydroxy-17-[1-hydroxy-2-[2-hydroxyethyl(methyl)amino]ethyl]-10,13-dimethyl-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one
CID 138510228
Cyclohexyl-[5-[[2,3-dihydroxypropyl(propyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone
CID 3396148
(5-methyl-2-propan-2-ylcyclohexyl) N-[[17-(cyclohexanecarbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-(oxolan-2-ylmethyl)carbamate
CID 3601981
17-[[1-Adamantylmethyl(2,3-dihydroxypropyl)amino]methyl]-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 3663721
ethyl N-(1-adamantylmethyl)-N-[[17-(cyclohexanecarbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]carbamate
CID 4067430
N-[[17-(cyclohexanecarbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-propylmethanesulfonamide
CID 4091579
Cyclohexyl-[5,13-dihydroxy-6,10-dimethyl-5-(piperidin-1-ylmethyl)-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone
CID 4096123
Cyclohexyl-[5-[[2,3-dihydroxypropyl(oxolan-2-ylmethyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone
CID 4102892
ethyl N-[[17-(cyclohexanecarbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-(oxolan-2-ylmethyl)carbamate
CID 4145176
1-(1-Adamantylmethyl)-1-[[17-(cyclohexanecarbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-propan-2-ylurea
CID 4151573
Cyclohexyl-[5-[[2,3-dihydroxypropyl(3-methoxypropyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone
CID 4171920
Cyclohexyl-[5,13-dihydroxy-5-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone
CID 4187736

Frequently Asked Questions

What is the IUPAC name of [5-[[1-adamantylmethyl(2,3-dihydroxypropyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-cyclohexylmethanone?
The IUPAC name of [5-[[1-adamantylmethyl(2,3-dihydroxypropyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-cyclohexylmethanone (CID 3701435) is [5-[[1-adamantylmethyl(2,3-dihydroxypropyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-cyclohexylmethanone.
What is the SMILES notation for [5-[[1-adamantylmethyl(2,3-dihydroxypropyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-cyclohexylmethanone?
The canonical SMILES for [5-[[1-adamantylmethyl(2,3-dihydroxypropyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-cyclohexylmethanone is CC12CCC(O)CC13C=CC1(C(C(=O)C4CCCCC4)=C3)C2CCC2(C)C1CCC2(O)CN(CC(O)CO)CC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [5-[[1-adamantylmethyl(2,3-dihydroxypropyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-cyclohexylmethanone?
The InChIKey is HTWKKSQTWPNZIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H65NO5/c1-38-11-8-32(46)22-41(38)14-15-43(34(23-41)37(48)31-6-4-3-5-7-31)35(38)9-12-39(2)36(43)10-13-42(39,49)27-44(24-33(47)25-45)26-40-19-28-16-29(20-40)18-30(17-28)21-40/h14-15,23,28-33,35-36,45-47,49H,3-13,16-22,24-27H2,1-2H3.
What are the key properties of [5-[[1-adamantylmethyl(2,3-dihydroxypropyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-cyclohexylmethanone?
[5-[[1-adamantylmethyl(2,3-dihydroxypropyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-cyclohexylmethanone has a molecular weight of 675.99 g/mol, XLogP of 6.60, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[1-adamantylmethyl(2,3-dihydroxypropyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-cyclohexylmethanone is sourced from PubChem (CID 3701435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).