[(1S,3R,6S,7R,8R,11S,12S,14R,15S,16R)-6-(dimethylamino)-15-[(1S)-1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethyl-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] benzoate

C35H54N2O3 — CID 162888270

IUPAC[(1S,3R,6S,7R,8R,11S,12S,14R,15S,16R)-6-(dimethylamino)-15-[(1S)-1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethyl-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] benzoate
SMILESC[C@@H]([C@H]1[C@H](OC(=O)c2ccccc2)C[C@@]2(C)[C@@H]3CC[C@H]4[C@@](C)(CO)[C@@H](N(C)C)CC[C@@]45C[C@@]35CC[C@]12C)N(C)C
InChIInChI=1S/C35H54N2O3/c1-23(36(5)6)29-25(40-30(39)24-12-10-9-11-13-24)20-33(4)27-15-14-26-31(2,22-38)28(37(7)8)16-17-34(26)21-35(27,34)19-18-32(29,33)3/h9-13,23,25-29,38H,14-22H2,1-8H3/t23-,25+,26-,27-,28-,29-,31+,32+,33-,34+,35-/m0/s1
InChIKeyXBHFESMYHMAYHT-DNXXRCKCSA-N
MW550.83 g/mol
LogP6.11
Rot. Bonds6

About [(1S,3R,6S,7R,8R,11S,12S,14R,15S,16R)-6-(dimethylamino)-15-[(1S)-1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethyl-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] benzoate

[(1S,3R,6S,7R,8R,11S,12S,14R,15S,16R)-6-(dimethylamino)-15-[(1S)-1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethyl-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] benzoate (PubChem CID 162888270) has the molecular formula C35H54N2O3 and a molecular weight of 550.83 g/mol. Its IUPAC name is [(1S,3R,6S,7R,8R,11S,12S,14R,15S,16R)-6-(dimethylamino)-15-[(1S)-1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethyl-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] benzoate.

Molecular Properties

Compound Name[(1S,3R,6S,7R,8R,11S,12S,14R,15S,16R)-6-(dimethylamino)-15-[(1S)-1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethyl-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] benzoate
PubChem CID162888270
Molecular FormulaC35H54N2O3
Molecular Weight550.83 g/mol
Exact Mass550.41
IUPAC Name[(1S,3R,6S,7R,8R,11S,12S,14R,15S,16R)-6-(dimethylamino)-15-[(1S)-1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethyl-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] benzoate
SMILESC[C@@H]([C@H]1[C@H](OC(=O)c2ccccc2)C[C@@]2(C)[C@@H]3CC[C@H]4[C@@](C)(CO)[C@@H](N(C)C)CC[C@@]45C[C@@]35CC[C@]12C)N(C)C
InChIInChI=1S/C35H54N2O3/c1-23(36(5)6)29-25(40-30(39)24-12-10-9-11-13-24)20-33(4)27-15-14-26-31(2,22-38)28(37(7)8)16-17-34(26)21-35(27,34)19-18-32(29,33)3/h9-13,23,25-29,38H,14-22H2,1-8H3/t23-,25+,26-,27-,28-,29-,31+,32+,33-,34+,35-/m0/s1
InChIKeyXBHFESMYHMAYHT-DNXXRCKCSA-N
XLogP6.11
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.83
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(1S,3R,6S,7R,8R,11S,12S,14R,15S,16R)-6-(dimethylamino)-15-[(1S)-1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethyl-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] benzoate with MolForge

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Related Compounds

Buxmicrophylline F
CID 45270480
Buxmicrophylline E
CID 45267915
[(1S,3R,6S,7S,8R,11S,12S,14R,15S,16R)-6-benzamido-15-[(1S)-1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethyl-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] benzoate
CID 25242751
[(1S,3R,6S,7S,8R,11S,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethyl-6-(2-methylpropanoylamino)-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-9-enyl] benzoate
CID 25242814
[6-(Dimethylamino)-15-[1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethyl-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] benzoate
CID 162888269
methyl 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-(4-hydroxypiperidine-1-carbonyl)-1-isopropenyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate
CID 67776772
[(1S,3R,6S,7S,11S,12S,14R,15S,16R)-15-[1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethyl-6-(2-methylpropanoylamino)-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-9-enyl] benzoate
CID 102285570
[(3S,5S,8R,9S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-2,16-bis(1-methylpiperidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 3039406
[(1S,3R,6S,7S,8R,11S,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethyl-18-oxo-6-[[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propanoyl]amino]-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] benzoate
CID 53306056
3-[(E)-[(1S,3aS,3bR,5aR,9aR,9bS,11aS)-1-hydroxy-6,9a,11a-trimethyl-7-oxo-1,3,3a,3b,4,5,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-2-ylidene]methyl]benzoic acid
CID 10194881
[(1S,2S,3aS,3bR,5aR,9aR,9bS,11aS)-2,6,9a,11a-tetramethyl-1,2,3,3a,3b,4,5,5a,7,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-1-yl] benzoate
CID 22879794
[(2S)-2-[(3S,7R,10S,13R,17R)-3-[3-[4-(3-aminopropylamino)butylamino]propylamino]-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl] benzoate
CID 59625028

Frequently Asked Questions

What is the IUPAC name of [(1S,3R,6S,7R,8R,11S,12S,14R,15S,16R)-6-(dimethylamino)-15-[(1S)-1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethyl-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] benzoate?
The IUPAC name of [(1S,3R,6S,7R,8R,11S,12S,14R,15S,16R)-6-(dimethylamino)-15-[(1S)-1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethyl-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] benzoate (CID 162888270) is [(1S,3R,6S,7R,8R,11S,12S,14R,15S,16R)-6-(dimethylamino)-15-[(1S)-1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethyl-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] benzoate.
What is the SMILES notation for [(1S,3R,6S,7R,8R,11S,12S,14R,15S,16R)-6-(dimethylamino)-15-[(1S)-1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethyl-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] benzoate?
The canonical SMILES for [(1S,3R,6S,7R,8R,11S,12S,14R,15S,16R)-6-(dimethylamino)-15-[(1S)-1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethyl-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] benzoate is C[C@@H]([C@H]1[C@H](OC(=O)c2ccccc2)C[C@@]2(C)[C@@H]3CC[C@H]4[C@@](C)(CO)[C@@H](N(C)C)CC[C@@]45C[C@@]35CC[C@]12C)N(C)C.
What is the InChIKey of [(1S,3R,6S,7R,8R,11S,12S,14R,15S,16R)-6-(dimethylamino)-15-[(1S)-1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethyl-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] benzoate?
The InChIKey is XBHFESMYHMAYHT-DNXXRCKCSA-N. The full InChI is InChI=1S/C35H54N2O3/c1-23(36(5)6)29-25(40-30(39)24-12-10-9-11-13-24)20-33(4)27-15-14-26-31(2,22-38)28(37(7)8)16-17-34(26)21-35(27,34)19-18-32(29,33)3/h9-13,23,25-29,38H,14-22H2,1-8H3/t23-,25+,26-,27-,28-,29-,31+,32+,33-,34+,35-/m0/s1.
What are the key properties of [(1S,3R,6S,7R,8R,11S,12S,14R,15S,16R)-6-(dimethylamino)-15-[(1S)-1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethyl-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] benzoate?
[(1S,3R,6S,7R,8R,11S,12S,14R,15S,16R)-6-(dimethylamino)-15-[(1S)-1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethyl-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] benzoate has a molecular weight of 550.83 g/mol, XLogP of 6.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,6S,7R,8R,11S,12S,14R,15S,16R)-6-(dimethylamino)-15-[(1S)-1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethyl-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] benzoate is sourced from PubChem (CID 162888270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).