[(1S,2R,3R,7S,10S,11R,14R,15S)-15-[(5R)-5-(1,2-dihydroxy-2-methylpropyl)-2-hydroxyoxolan-3-yl]-3-hydroxy-2,6,6,10-tetramethyl-7-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl] 2-(methylamino)benzoate

C38H57NO7 — CID 11767417

IUPAC[(1S,2R,3R,7S,10S,11R,14R,15S)-15-[(5R)-5-(1,2-dihydroxy-2-methylpropyl)-2-hydroxyoxolan-3-yl]-3-hydroxy-2,6,6,10-tetramethyl-7-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl] 2-(methylamino)benzoate
SMILESCNc1ccccc1C(=O)O[C@H]1CC[C@@]2(C)C(C[C@@H](O)[C@]3(C)[C@@H]2CC[C@]24C[C@@]23CC[C@H]4C2C[C@H](C(O)C(C)(C)O)OC2O)C1(C)C
InChIInChI=1S/C38H57NO7/c1-33(2)27-19-28(40)36(6)26(35(27,5)15-14-29(33)46-31(42)21-10-8-9-11-24(21)39-7)13-16-37-20-38(36,37)17-12-23(37)22-18-25(45-32(22)43)30(41)34(3,4)44/h8-11,22-23,25-30,32,39-41,43-44H,12-20H2,1-7H3/t22?,23-,25+,26+,27?,28+,29-,30?,32?,35+,36-,37+,38+/m0/s1
InChIKeyFJSCIFMDQSXLCX-PNQNDWISSA-N
MW639.87 g/mol
LogP5.52
Rot. Bonds6

About [(1S,2R,3R,7S,10S,11R,14R,15S)-15-[(5R)-5-(1,2-dihydroxy-2-methylpropyl)-2-hydroxyoxolan-3-yl]-3-hydroxy-2,6,6,10-tetramethyl-7-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl] 2-(methylamino)benzoate

[(1S,2R,3R,7S,10S,11R,14R,15S)-15-[(5R)-5-(1,2-dihydroxy-2-methylpropyl)-2-hydroxyoxolan-3-yl]-3-hydroxy-2,6,6,10-tetramethyl-7-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl] 2-(methylamino)benzoate (PubChem CID 11767417) has the molecular formula C38H57NO7 and a molecular weight of 639.87 g/mol. Its IUPAC name is [(1S,2R,3R,7S,10S,11R,14R,15S)-15-[(5R)-5-(1,2-dihydroxy-2-methylpropyl)-2-hydroxyoxolan-3-yl]-3-hydroxy-2,6,6,10-tetramethyl-7-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl] 2-(methylamino)benzoate.

Molecular Properties

Compound Name[(1S,2R,3R,7S,10S,11R,14R,15S)-15-[(5R)-5-(1,2-dihydroxy-2-methylpropyl)-2-hydroxyoxolan-3-yl]-3-hydroxy-2,6,6,10-tetramethyl-7-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl] 2-(methylamino)benzoate
PubChem CID11767417
Molecular FormulaC38H57NO7
Molecular Weight639.87 g/mol
Exact Mass639.41
IUPAC Name[(1S,2R,3R,7S,10S,11R,14R,15S)-15-[(5R)-5-(1,2-dihydroxy-2-methylpropyl)-2-hydroxyoxolan-3-yl]-3-hydroxy-2,6,6,10-tetramethyl-7-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl] 2-(methylamino)benzoate
SMILESCNc1ccccc1C(=O)O[C@H]1CC[C@@]2(C)C(C[C@@H](O)[C@]3(C)[C@@H]2CC[C@]24C[C@@]23CC[C@H]4C2C[C@H](C(O)C(C)(C)O)OC2O)C1(C)C
InChIInChI=1S/C38H57NO7/c1-33(2)27-19-28(40)36(6)26(35(27,5)15-14-29(33)46-31(42)21-10-8-9-11-24(21)39-7)13-16-37-20-38(36,37)17-12-23(37)22-18-25(45-32(22)43)30(41)34(3,4)44/h8-11,22-23,25-30,32,39-41,43-44H,12-20H2,1-7H3/t22?,23-,25+,26+,27?,28+,29-,30?,32?,35+,36-,37+,38+/m0/s1
InChIKeyFJSCIFMDQSXLCX-PNQNDWISSA-N
XLogP5.52
TPSA128.48 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.87
LogP ≤ 55.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze [(1S,2R,3R,7S,10S,11R,14R,15S)-15-[(5R)-5-(1,2-dihydroxy-2-methylpropyl)-2-hydroxyoxolan-3-yl]-3-hydroxy-2,6,6,10-tetramethyl-7-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl] 2-(methylamino)benzoate with MolForge

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Related Compounds

[(1S,2R,3R,5R,7S,10S,11R,14R,15S)-15-[(2R,3R,5R)-5-(1,2-dihydroxy-2-methylpropyl)-2-hydroxyoxolan-3-yl]-3-hydroxy-2,6,6,10-tetramethyl-7-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl] 2-(methylamino)benzoate
CID 101182031
[(1S,2R,3R,5R,7R,10S,11R,14R,15S)-15-[(2R,3S,5R)-5-(1,3-dihydroxy-2-methoxy-2-methylpropyl)-2-methoxyoxolan-3-yl]-3-hydroxy-2,6,6,10-tetramethyl-7-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl] 3-methylbutanoate
CID 11534683
[(1S,2R,3R,5R,7S,10S,11R,14R,15S)-3-hydroxy-15-[(2R,3S,5R)-2-methoxy-5-[(1S,2S)-1,2,3-trihydroxy-2-methylpropyl]oxolan-3-yl]-2,6,6,10-tetramethyl-7-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl] 3-methylbut-2-enoate
CID 162957050
[3-acetyloxy-15-[2-acetyloxy-5-(1-acetyloxy-2-hydroxy-2-methylpropyl)oxolan-3-yl]-2,6,6,10-tetramethyl-7-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl] benzoate
CID 163044009
[(1S,2R,3R,5R,7R,10S,11R,14R,15S)-15-[(2R,3S,5R)-5-[(1S,2S)-1,3-dihydroxy-2-methoxy-2-methylpropyl]-2-methoxyoxolan-3-yl]-3-hydroxy-2,6,6,10-tetramethyl-7-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl] 3-methylbut-2-enoate
CID 162850151
[(1S,2R,3R,5R,7S,10S,11R,14R,15S)-3-hydroxy-15-[(2R,3S,5R)-5-(1-hydroxy-2-methylprop-2-enyl)-2-methoxyoxolan-3-yl]-2,6,6,10-tetramethyl-7-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl] 3-methylbut-2-enoate
CID 11692777
[(1S,2R,3R,5R,7S,10S,11R,14R,15S)-3-hydroxy-15-[(2R,3S,5R)-5-[(1S)-1-hydroxy-2-methylprop-2-enyl]-2-methoxyoxolan-3-yl]-2,6,6,10-tetramethyl-7-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl] 3-methylbut-2-enoate
CID 163005829
(1S,2R,3R,5R,7S,10S,11R,14R,15S)-15-[(3S,5R)-5-[(2S)-3,3-dimethyloxiran-2-yl]-2-hydroxyoxolan-3-yl]-2,6,6,10-tetramethylpentacyclo[12.3.1.01,14.02,11.05,10]octadecane-3,7-diol
CID 171392384
[3-acetyloxy-15-[2-acetyloxy-5-(1,2-diacetyloxy-2-methylpropyl)oxolan-3-yl]-2,6,6,10-tetramethyl-7-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl] 3-phenylprop-2-enoate
CID 163096094
[(2R,3S,4aS,5S,6aR,6aR,6bR,8aS,10R,12aR,14aR,14bS)-2-formyl-5,10-dihydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-14-oxo-3,4,5,6,6a,7,8,8a,10,11,12,13,14a,14b-tetradecahydro-1H-picen-3-yl] 2-(methylamino)benzoate
CID 162843402
1-[5-hydroxy-4-(3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)oxolan-2-yl]-2-methylpropane-1,2-diol
CID 15560454
[(3R,5R,7R,8R,10S,13S,17S)-7-hydroxy-17-[(2S,5R)-5-[(1S)-1-hydroxy-2-methoxy-2-methylpropyl]-2-methoxyoxolan-3-yl]-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 52918238

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3R,7S,10S,11R,14R,15S)-15-[(5R)-5-(1,2-dihydroxy-2-methylpropyl)-2-hydroxyoxolan-3-yl]-3-hydroxy-2,6,6,10-tetramethyl-7-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl] 2-(methylamino)benzoate?
The IUPAC name of [(1S,2R,3R,7S,10S,11R,14R,15S)-15-[(5R)-5-(1,2-dihydroxy-2-methylpropyl)-2-hydroxyoxolan-3-yl]-3-hydroxy-2,6,6,10-tetramethyl-7-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl] 2-(methylamino)benzoate (CID 11767417) is [(1S,2R,3R,7S,10S,11R,14R,15S)-15-[(5R)-5-(1,2-dihydroxy-2-methylpropyl)-2-hydroxyoxolan-3-yl]-3-hydroxy-2,6,6,10-tetramethyl-7-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl] 2-(methylamino)benzoate.
What is the SMILES notation for [(1S,2R,3R,7S,10S,11R,14R,15S)-15-[(5R)-5-(1,2-dihydroxy-2-methylpropyl)-2-hydroxyoxolan-3-yl]-3-hydroxy-2,6,6,10-tetramethyl-7-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl] 2-(methylamino)benzoate?
The canonical SMILES for [(1S,2R,3R,7S,10S,11R,14R,15S)-15-[(5R)-5-(1,2-dihydroxy-2-methylpropyl)-2-hydroxyoxolan-3-yl]-3-hydroxy-2,6,6,10-tetramethyl-7-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl] 2-(methylamino)benzoate is CNc1ccccc1C(=O)O[C@H]1CC[C@@]2(C)C(C[C@@H](O)[C@]3(C)[C@@H]2CC[C@]24C[C@@]23CC[C@H]4C2C[C@H](C(O)C(C)(C)O)OC2O)C1(C)C.
What is the InChIKey of [(1S,2R,3R,7S,10S,11R,14R,15S)-15-[(5R)-5-(1,2-dihydroxy-2-methylpropyl)-2-hydroxyoxolan-3-yl]-3-hydroxy-2,6,6,10-tetramethyl-7-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl] 2-(methylamino)benzoate?
The InChIKey is FJSCIFMDQSXLCX-PNQNDWISSA-N. The full InChI is InChI=1S/C38H57NO7/c1-33(2)27-19-28(40)36(6)26(35(27,5)15-14-29(33)46-31(42)21-10-8-9-11-24(21)39-7)13-16-37-20-38(36,37)17-12-23(37)22-18-25(45-32(22)43)30(41)34(3,4)44/h8-11,22-23,25-30,32,39-41,43-44H,12-20H2,1-7H3/t22?,23-,25+,26+,27?,28+,29-,30?,32?,35+,36-,37+,38+/m0/s1.
What are the key properties of [(1S,2R,3R,7S,10S,11R,14R,15S)-15-[(5R)-5-(1,2-dihydroxy-2-methylpropyl)-2-hydroxyoxolan-3-yl]-3-hydroxy-2,6,6,10-tetramethyl-7-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl] 2-(methylamino)benzoate?
[(1S,2R,3R,7S,10S,11R,14R,15S)-15-[(5R)-5-(1,2-dihydroxy-2-methylpropyl)-2-hydroxyoxolan-3-yl]-3-hydroxy-2,6,6,10-tetramethyl-7-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl] 2-(methylamino)benzoate has a molecular weight of 639.87 g/mol, XLogP of 5.52, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3R,7S,10S,11R,14R,15S)-15-[(5R)-5-(1,2-dihydroxy-2-methylpropyl)-2-hydroxyoxolan-3-yl]-3-hydroxy-2,6,6,10-tetramethyl-7-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl] 2-(methylamino)benzoate is sourced from PubChem (CID 11767417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).