CID 162831602

C35H38O7 — CID 162831602

IUPAC—
SMILESCOc1cc([C@H]2Oc3c(ccc4c3[C@@]3(CCC5(CCCC5)C3)Cc3cc(O)cc(OC)c3-4)[C@H]2COC(C)=O)ccc1O
InChIInChI=1S/C35H38O7/c1-20(36)41-18-26-24-7-8-25-30-22(14-23(37)16-29(30)40-3)17-35(13-12-34(19-35)10-4-5-11-34)31(25)33(24)42-32(26)21-6-9-27(38)28(15-21)39-2/h6-9,14-16,26,32,37-38H,4-5,10-13,17-19H2,1-3H3/t26-,32-,35+/m1/s1
InChIKeyGOJVHROWTINCKT-DPPICBEFSA-N
MW570.68 g/mol
LogP7.10
Rot. Bonds5

About CID 162831602

CID 162831602 (PubChem CID 162831602) has the molecular formula C35H38O7 and a molecular weight of 570.68 g/mol.

Molecular Properties

Compound NameCID 162831602
PubChem CID162831602
Molecular FormulaC35H38O7
Molecular Weight570.68 g/mol
Exact Mass570.26
IUPAC Name—
SMILESCOc1cc([C@H]2Oc3c(ccc4c3[C@@]3(CCC5(CCCC5)C3)Cc3cc(O)cc(OC)c3-4)[C@H]2COC(C)=O)ccc1O
InChIInChI=1S/C35H38O7/c1-20(36)41-18-26-24-7-8-25-30-22(14-23(37)16-29(30)40-3)17-35(13-12-34(19-35)10-4-5-11-34)31(25)33(24)42-32(26)21-6-9-27(38)28(15-21)39-2/h6-9,14-16,26,32,37-38H,4-5,10-13,17-19H2,1-3H3/t26-,32-,35+/m1/s1
InChIKeyGOJVHROWTINCKT-DPPICBEFSA-N
XLogP7.10
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.68
LogP ≤ 57.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-9-methoxy-1,2,4,5-tetrahydronaphtho[1,2-g][1]benzofuran-1-yl]methyl acetate
CID 163087190
[3'-[1-(6-amino-3-pyridinyl)-3-phenylpropyl]-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-9-methoxyspiro[2,5-dihydro-1H-naphtho[1,2-g][1]benzofuran-4,1'-cyclopentane]-1-yl]methyl acetate
CID 163070127
[3'-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-2-[3-[2-(cyclohexylamino)ethoxy]-4-hydroxyphenyl]-7-hydroxy-9-methoxyspiro[2,5-dihydro-1H-naphtho[1,2-g][1]benzofuran-4,1'-cyclopentane]-1-yl]methyl acetate
CID 163121838
[(1R,2S,3'R,4R)-3'-[(1S)-1-(2-amino-1,2-dihydropyridin-5-yl)-3-phenylpropyl]-7-hydroxy-2-[4-hydroxy-3-[2-(methylamino)ethoxy]phenyl]-9-methoxyspiro[2,5-dihydro-1H-naphtho[1,2-g][1]benzofuran-4,1'-cyclopentane]-1-yl]methyl acetate
CID 163169676
[(1R,2S)-2-[2-[(cyclohexylmethylamino)methyl]-4-hydroxy-5-methoxyphenyl]-7-hydroxy-9-methoxy-1,2,4,5-tetrahydronaphtho[1,2-g][1]benzofuran-1-yl]methyl acetate
CID 162926117
[2-[2-(ethylaminomethyl)-4-hydroxy-5-methoxyphenyl]-7-hydroxy-9-(hydroxymethoxy)-1,2,4,5-tetrahydronaphtho[1,2-g][1]benzofuran-1-yl]methyl acetate
CID 163068636
[9-amino-8-ethyl-5-[2-[2-(ethylamino)phenyl]ethyl]-17,31-dihydroxy-18,29-dimethoxy-22-oxa-10-azaoctacyclo[21.11.1.11,4.121,24.06,11.015,20.027,35.028,33]heptatriaconta-6(11),7,9,15,17,19,23,25,27(35),28(33),29,31-dodecaen-12-yn-36-yl]methyl acetate
CID 162792302
[(2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-5-[(E)-3-oxoprop-1-enyl]-2,3-dihydro-1-benzofuran-3-yl]methyl acetate
CID 10644549
[(1R,4S,21S,36R)-9-amino-18-[1,3-bis(methylamino)propan-2-yloxy]-17,31-dihydroxy-29-methoxy-22-oxa-10-azaoctacyclo[21.11.1.11,4.121,24.06,11.015,20.027,35.028,33]heptatriaconta-6(11),7,15,17,19,23,25,27(35),28(33),29,31-undecaen-12-yn-36-yl]methyl acetate
CID 163164852
[9-amino-18-[1,3-bis(methylamino)propan-2-yloxy]-17,31-dihydroxy-29-methoxy-16-(methylaminomethyl)-22-oxa-10-azaoctacyclo[21.11.1.11,4.121,24.06,11.015,20.027,35.028,33]heptatriaconta-6(11),7,9,15,17,19,23,25,27(35),28(33),29,31-dodecaen-12-yn-36-yl]methyl acetate
CID 162800634
[(1S,4R,5R,6R,23S,38R)-11-amino-6-[[2-(ethylamino)phenyl]methyl]-19,33-dihydroxy-20,31-dimethoxy-24-oxa-12-azanonacyclo[23.11.1.11,4.15,9.123,26.017,22.029,37.030,35.013,39]tetraconta-7,9,13(39),17,19,21,25,27,29(37),30(35),31,33-dodecaen-14-yn-38-yl]methyl acetate
CID 163161896
[9-amino-18-[1-(cyclohexylamino)-3-(methylamino)propan-2-yl]oxy-17,31-dihydroxy-29-methoxy-22-oxa-10-azaoctacyclo[21.11.1.11,4.121,24.06,11.015,20.027,35.028,33]heptatriaconta-6(11),7,15,17,19,23,25,27(35),28(33),29,31-undecaen-12-yn-36-yl]methyl acetate
CID 163152936

Frequently Asked Questions

What is the IUPAC name of CID 162831602?
The IUPAC name of CID 162831602 (CID 162831602) is not available.
What is the SMILES notation for CID 162831602?
The canonical SMILES for CID 162831602 is COc1cc([C@H]2Oc3c(ccc4c3[C@@]3(CCC5(CCCC5)C3)Cc3cc(O)cc(OC)c3-4)[C@H]2COC(C)=O)ccc1O.
What is the InChIKey of CID 162831602?
The InChIKey is GOJVHROWTINCKT-DPPICBEFSA-N. The full InChI is InChI=1S/C35H38O7/c1-20(36)41-18-26-24-7-8-25-30-22(14-23(37)16-29(30)40-3)17-35(13-12-34(19-35)10-4-5-11-34)31(25)33(24)42-32(26)21-6-9-27(38)28(15-21)39-2/h6-9,14-16,26,32,37-38H,4-5,10-13,17-19H2,1-3H3/t26-,32-,35+/m1/s1.
What are the key properties of CID 162831602?
CID 162831602 has a molecular weight of 570.68 g/mol, XLogP of 7.10, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162831602 is sourced from PubChem (CID 162831602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).