[(2S)-1-[(2S)-1-[[(1S,2S,6R,14R)-2,9-dihydroxy-15-methyl-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-4,8,10,12(19)-tetraen-5-yl]oxy]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] octadecanoate

C42H63NO9 — CID 122681220

IUPAC[(2S)-1-[(2S)-1-[[(1S,2S,6R,14R)-2,9-dihydroxy-15-methyl-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-4,8,10,12(19)-tetraen-5-yl]oxy]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)O[C@@H](C)C(=O)O[C@@H](C)C(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCCN3C)[C@H]1O5
InChIInChI=1S/C42H63NO9/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-35(45)49-29(2)39(46)50-30(3)40(47)51-33-24-26-42(48)34-28-31-22-23-32(44)37-36(31)41(42,38(33)52-37)25-20-27-43(34)4/h22-24,29-30,34,38,44,48H,5-21,25-28H2,1-4H3/t29-,30-,34+,38-,41-,42+/m0/s1
InChIKeyZRBVCCXDDIZLAS-AUBCRKFGSA-N
MW725.96 g/mol
LogP7.73
Rot. Bonds21

About [(2S)-1-[(2S)-1-[[(1S,2S,6R,14R)-2,9-dihydroxy-15-methyl-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-4,8,10,12(19)-tetraen-5-yl]oxy]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] octadecanoate

[(2S)-1-[(2S)-1-[[(1S,2S,6R,14R)-2,9-dihydroxy-15-methyl-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-4,8,10,12(19)-tetraen-5-yl]oxy]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] octadecanoate (PubChem CID 122681220) has the molecular formula C42H63NO9 and a molecular weight of 725.96 g/mol. Its IUPAC name is [(2S)-1-[(2S)-1-[[(1S,2S,6R,14R)-2,9-dihydroxy-15-methyl-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-4,8,10,12(19)-tetraen-5-yl]oxy]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] octadecanoate.

Molecular Properties

Compound Name[(2S)-1-[(2S)-1-[[(1S,2S,6R,14R)-2,9-dihydroxy-15-methyl-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-4,8,10,12(19)-tetraen-5-yl]oxy]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] octadecanoate
PubChem CID122681220
Molecular FormulaC42H63NO9
Molecular Weight725.96 g/mol
Exact Mass725.45
IUPAC Name[(2S)-1-[(2S)-1-[[(1S,2S,6R,14R)-2,9-dihydroxy-15-methyl-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-4,8,10,12(19)-tetraen-5-yl]oxy]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)O[C@@H](C)C(=O)O[C@@H](C)C(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCCN3C)[C@H]1O5
InChIInChI=1S/C42H63NO9/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-35(45)49-29(2)39(46)50-30(3)40(47)51-33-24-26-42(48)34-28-31-22-23-32(44)37-36(31)41(42,38(33)52-37)25-20-27-43(34)4/h22-24,29-30,34,38,44,48H,5-21,25-28H2,1-4H3/t29-,30-,34+,38-,41-,42+/m0/s1
InChIKeyZRBVCCXDDIZLAS-AUBCRKFGSA-N
XLogP7.73
TPSA131.83 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.96
LogP ≤ 57.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [(2S)-1-[(2S)-1-[[(1S,2S,6R,14R)-2,9-dihydroxy-15-methyl-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-4,8,10,12(19)-tetraen-5-yl]oxy]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] octadecanoate with MolForge

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Related Compounds

(2S)-2-amino-5-[(2S)-1-[[(1S,2S,6R,14R)-2,9-dihydroxy-15-methyl-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-4,8,10,12(19)-tetraen-5-yl]oxy]-1-oxopropan-2-yl]oxy-5-oxopentanoic acid
CID 122681255
(2R,3R)-4-[(2S)-1-[[(1S,2S,6R,14R)-2,9-dihydroxy-15-methyl-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-4,8,10,12(19)-tetraen-5-yl]oxy]-1-oxopropan-2-yl]oxy-2,3-dihydroxy-4-oxobutanoic acid
CID 122681257
[(2S)-1-[[(4R,4aS,7aR)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] (2S)-2-acetyloxypropanoate
CID 129184819
1-O-[(2S)-1-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] 4-O-tert-butyl butanedioate
CID 129177209
[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (Z)-icos-11-enoate
CID 122683533
[(4R,4aS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-[3-[[(2S)-2-hydroxypropanoyl]amino]propanoyloxy]propanoate
CID 129181096
[(2S)-1-[[(4R,4aS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] (2S)-2,4-dimethylpentanoate
CID 129175391
[(2S)-1-[[(4R,4aS,7aR,12bS)-4a-hydroxy-3,9-dimethyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] (2R)-2-methyl-4-oxohenicosanoate
CID 129199092
(3S)-4-[(2S)-1-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl]oxy-3-hydroxy-4-oxobutanoic acid;methane
CID 158426003
[(2S)-1-[[(4R,4aS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] (2S)-2-phenylpropanoate
CID 129175337
(2S)-2-[(2S)-2-[4-[[(4S,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-oxobutanoyl]oxypropanoyl]oxy-2-phenylacetic acid
CID 140789242
(3S)-4-[(2S)-1-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl]oxy-3-amino-4-oxobutanoic acid;methane
CID 159932042

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2S)-1-[[(1S,2S,6R,14R)-2,9-dihydroxy-15-methyl-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-4,8,10,12(19)-tetraen-5-yl]oxy]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] octadecanoate?
The IUPAC name of [(2S)-1-[(2S)-1-[[(1S,2S,6R,14R)-2,9-dihydroxy-15-methyl-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-4,8,10,12(19)-tetraen-5-yl]oxy]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] octadecanoate (CID 122681220) is [(2S)-1-[(2S)-1-[[(1S,2S,6R,14R)-2,9-dihydroxy-15-methyl-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-4,8,10,12(19)-tetraen-5-yl]oxy]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] octadecanoate.
What is the SMILES notation for [(2S)-1-[(2S)-1-[[(1S,2S,6R,14R)-2,9-dihydroxy-15-methyl-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-4,8,10,12(19)-tetraen-5-yl]oxy]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] octadecanoate?
The canonical SMILES for [(2S)-1-[(2S)-1-[[(1S,2S,6R,14R)-2,9-dihydroxy-15-methyl-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-4,8,10,12(19)-tetraen-5-yl]oxy]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] octadecanoate is CCCCCCCCCCCCCCCCCC(=O)O[C@@H](C)C(=O)O[C@@H](C)C(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCCN3C)[C@H]1O5.
What is the InChIKey of [(2S)-1-[(2S)-1-[[(1S,2S,6R,14R)-2,9-dihydroxy-15-methyl-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-4,8,10,12(19)-tetraen-5-yl]oxy]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] octadecanoate?
The InChIKey is ZRBVCCXDDIZLAS-AUBCRKFGSA-N. The full InChI is InChI=1S/C42H63NO9/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-35(45)49-29(2)39(46)50-30(3)40(47)51-33-24-26-42(48)34-28-31-22-23-32(44)37-36(31)41(42,38(33)52-37)25-20-27-43(34)4/h22-24,29-30,34,38,44,48H,5-21,25-28H2,1-4H3/t29-,30-,34+,38-,41-,42+/m0/s1.
What are the key properties of [(2S)-1-[(2S)-1-[[(1S,2S,6R,14R)-2,9-dihydroxy-15-methyl-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-4,8,10,12(19)-tetraen-5-yl]oxy]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] octadecanoate?
[(2S)-1-[(2S)-1-[[(1S,2S,6R,14R)-2,9-dihydroxy-15-methyl-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-4,8,10,12(19)-tetraen-5-yl]oxy]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] octadecanoate has a molecular weight of 725.96 g/mol, XLogP of 7.73, 21 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(2S)-1-[[(1S,2S,6R,14R)-2,9-dihydroxy-15-methyl-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-4,8,10,12(19)-tetraen-5-yl]oxy]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] octadecanoate is sourced from PubChem (CID 122681220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).