(1S,2S,13R,14R,26R,27R,38S,39S)-3,12,16,24,28,37,40,42,44,46-decaoxanonacyclo[37.2.2.11,14.118,22.126,39.02,13.05,10.027,38.030,35]hexatetraconta-5,7,9,18(45),19,21,30,32,34-nonaene

C36H38O10 — CID 53343717

IUPAC(1S,2S,13R,14R,26R,27R,38S,39S)-3,12,16,24,28,37,40,42,44,46-decaoxanonacyclo[37.2.2.11,14.118,22.126,39.02,13.05,10.027,38.030,35]hexatetraconta-5,7,9,18(45),19,21,30,32,34-nonaene
SMILESc1cc2cc(c1)COC[C@H]1O[C@@]3(CO[C@@]4(CO3)O[C@H](COC2)[C@H]2OCc3ccccc3CO[C@@H]24)[C@H]2OCc3ccccc3CO[C@H]12
InChIInChI=1S/C36H38O10/c1-3-10-27-17-41-33-31(39-15-25(27)8-1)29-19-37-13-23-6-5-7-24(12-23)14-38-20-30-32-34(36(46-30)22-43-35(33,45-29)21-44-36)42-18-28-11-4-2-9-26(28)16-40-32/h1-12,29-34H,13-22H2/t29-,30-,31-,32-,33+,34+,35+,36+/m1/s1
InChIKeyTXVIVLGKKGUVPC-WRRUDTOOSA-N
MW630.69 g/mol
LogP3.94
Rot. Bonds

About (1S,2S,13R,14R,26R,27R,38S,39S)-3,12,16,24,28,37,40,42,44,46-decaoxanonacyclo[37.2.2.11,14.118,22.126,39.02,13.05,10.027,38.030,35]hexatetraconta-5,7,9,18(45),19,21,30,32,34-nonaene

(1S,2S,13R,14R,26R,27R,38S,39S)-3,12,16,24,28,37,40,42,44,46-decaoxanonacyclo[37.2.2.11,14.118,22.126,39.02,13.05,10.027,38.030,35]hexatetraconta-5,7,9,18(45),19,21,30,32,34-nonaene (PubChem CID 53343717) has the molecular formula C36H38O10 and a molecular weight of 630.69 g/mol. Its IUPAC name is (1S,2S,13R,14R,26R,27R,38S,39S)-3,12,16,24,28,37,40,42,44,46-decaoxanonacyclo[37.2.2.11,14.118,22.126,39.02,13.05,10.027,38.030,35]hexatetraconta-5,7,9,18(45),19,21,30,32,34-nonaene.

Molecular Properties

Compound Name(1S,2S,13R,14R,26R,27R,38S,39S)-3,12,16,24,28,37,40,42,44,46-decaoxanonacyclo[37.2.2.11,14.118,22.126,39.02,13.05,10.027,38.030,35]hexatetraconta-5,7,9,18(45),19,21,30,32,34-nonaene
PubChem CID53343717
Molecular FormulaC36H38O10
Molecular Weight630.69 g/mol
Exact Mass630.25
IUPAC Name(1S,2S,13R,14R,26R,27R,38S,39S)-3,12,16,24,28,37,40,42,44,46-decaoxanonacyclo[37.2.2.11,14.118,22.126,39.02,13.05,10.027,38.030,35]hexatetraconta-5,7,9,18(45),19,21,30,32,34-nonaene
SMILESc1cc2cc(c1)COC[C@H]1O[C@@]3(CO[C@@]4(CO3)O[C@H](COC2)[C@H]2OCc3ccccc3CO[C@@H]24)[C@H]2OCc3ccccc3CO[C@H]12
InChIInChI=1S/C36H38O10/c1-3-10-27-17-41-33-31(39-15-25(27)8-1)29-19-37-13-23-6-5-7-24(12-23)14-38-20-30-32-34(36(46-30)22-43-35(33,45-29)21-44-36)42-18-28-11-4-2-9-26(28)16-40-32/h1-12,29-34H,13-22H2/t29-,30-,31-,32-,33+,34+,35+,36+/m1/s1
InChIKeyTXVIVLGKKGUVPC-WRRUDTOOSA-N
XLogP3.94
TPSA92.30 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.69
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze (1S,2S,13R,14R,26R,27R,38S,39S)-3,12,16,24,28,37,40,42,44,46-decaoxanonacyclo[37.2.2.11,14.118,22.126,39.02,13.05,10.027,38.030,35]hexatetraconta-5,7,9,18(45),19,21,30,32,34-nonaene with MolForge

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Related Compounds

(1R,2S,3R,4R,16R,17R,18S,19S,22S,23S,24R,25R,37R,38R,39S,40R)-2,3,17,18,23,24,38,39-octakis(phenylmethoxy)-6,14,20,27,35,41,43,45,47,48,50,52-dodecaoxanonacyclo[38.2.2.219,22.11,4.18,12.116,19.122,25.129,33.137,40]dopentaconta-8(51),9,11,29,31,33(46)-hexaene
CID 177409537
3,11,19,27,35,43-hexaoxaheptacyclo[43.3.1.15,9.113,17.121,25.129,33.137,41]tetrapentaconta-1(49),5(54),6,8,13(53),14,16,21(52),22,24,29,31,33(51),37,39,41(50),45,47-octadecaene
CID 10919641
3-oxabicyclo[3.3.1]nona-1(9),5,7-triene
CID 18440970
CID 53342934
CID 53342934
[(1'R,3'aS,4S,11'aR)-2,2-dimethylspiro[1,3-dioxolane-4,3'-3a,5,10,11a-tetrahydro-1H-furo[3,4-c][2,5]benzodioxocine]-1'-yl]methyl acetate
CID 53343323
(1'R,3'aS,4S,11'aR)-2,2-dimethyl-1'-(phenylmethoxymethyl)spiro[1,3-dioxolane-4,3'-3a,5,10,11a-tetrahydro-1H-furo[3,4-c][2,5]benzodioxocine]
CID 11704291
3,5,13,15-tetraoxatricyclo[15.3.1.17,11]docosa-1(21),7(22),8,10,17,19-hexaene
CID 24777755
(1S,13R,16R,17R)-16,17-bis(phenylmethoxy)-2,11,14-trioxatricyclo[11.3.1.04,9]heptadeca-4,6,8-trien-15-ol
CID 68781201
14-hydroxy-3,11,16,24-tetraoxatetracyclo[24.3.1.04,9.018,23]triaconta-1(29),4,6,8,18,20,22,26(30),27-nonaen-13-one
CID 102197351
(24S,25R)-24,25-dibutoxy-2,19,22-trioxatetracyclo[19.3.1.04,9.012,17]pentacosa-4,6,8,12,14,16-hexaen-23-ol
CID 90347590
(15S,16S,17S)-15-fluoro-16,17-bis(phenylmethoxy)-2,11,14-trioxatricyclo[11.3.1.04,9]heptadeca-4,6,8-triene
CID 90727270
(1S,13R,16R,17R)-15-(4-methoxyphenoxy)-2,11,14-trioxatricyclo[11.3.1.04,9]heptadeca-4,6,8-triene-16,17-diol
CID 68784914

Frequently Asked Questions

What is the IUPAC name of (1S,2S,13R,14R,26R,27R,38S,39S)-3,12,16,24,28,37,40,42,44,46-decaoxanonacyclo[37.2.2.11,14.118,22.126,39.02,13.05,10.027,38.030,35]hexatetraconta-5,7,9,18(45),19,21,30,32,34-nonaene?
The IUPAC name of (1S,2S,13R,14R,26R,27R,38S,39S)-3,12,16,24,28,37,40,42,44,46-decaoxanonacyclo[37.2.2.11,14.118,22.126,39.02,13.05,10.027,38.030,35]hexatetraconta-5,7,9,18(45),19,21,30,32,34-nonaene (CID 53343717) is (1S,2S,13R,14R,26R,27R,38S,39S)-3,12,16,24,28,37,40,42,44,46-decaoxanonacyclo[37.2.2.11,14.118,22.126,39.02,13.05,10.027,38.030,35]hexatetraconta-5,7,9,18(45),19,21,30,32,34-nonaene.
What is the SMILES notation for (1S,2S,13R,14R,26R,27R,38S,39S)-3,12,16,24,28,37,40,42,44,46-decaoxanonacyclo[37.2.2.11,14.118,22.126,39.02,13.05,10.027,38.030,35]hexatetraconta-5,7,9,18(45),19,21,30,32,34-nonaene?
The canonical SMILES for (1S,2S,13R,14R,26R,27R,38S,39S)-3,12,16,24,28,37,40,42,44,46-decaoxanonacyclo[37.2.2.11,14.118,22.126,39.02,13.05,10.027,38.030,35]hexatetraconta-5,7,9,18(45),19,21,30,32,34-nonaene is c1cc2cc(c1)COC[C@H]1O[C@@]3(CO[C@@]4(CO3)O[C@H](COC2)[C@H]2OCc3ccccc3CO[C@@H]24)[C@H]2OCc3ccccc3CO[C@H]12.
What is the InChIKey of (1S,2S,13R,14R,26R,27R,38S,39S)-3,12,16,24,28,37,40,42,44,46-decaoxanonacyclo[37.2.2.11,14.118,22.126,39.02,13.05,10.027,38.030,35]hexatetraconta-5,7,9,18(45),19,21,30,32,34-nonaene?
The InChIKey is TXVIVLGKKGUVPC-WRRUDTOOSA-N. The full InChI is InChI=1S/C36H38O10/c1-3-10-27-17-41-33-31(39-15-25(27)8-1)29-19-37-13-23-6-5-7-24(12-23)14-38-20-30-32-34(36(46-30)22-43-35(33,45-29)21-44-36)42-18-28-11-4-2-9-26(28)16-40-32/h1-12,29-34H,13-22H2/t29-,30-,31-,32-,33+,34+,35+,36+/m1/s1.
What are the key properties of (1S,2S,13R,14R,26R,27R,38S,39S)-3,12,16,24,28,37,40,42,44,46-decaoxanonacyclo[37.2.2.11,14.118,22.126,39.02,13.05,10.027,38.030,35]hexatetraconta-5,7,9,18(45),19,21,30,32,34-nonaene?
(1S,2S,13R,14R,26R,27R,38S,39S)-3,12,16,24,28,37,40,42,44,46-decaoxanonacyclo[37.2.2.11,14.118,22.126,39.02,13.05,10.027,38.030,35]hexatetraconta-5,7,9,18(45),19,21,30,32,34-nonaene has a molecular weight of 630.69 g/mol, XLogP of 3.94, 0 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,13R,14R,26R,27R,38S,39S)-3,12,16,24,28,37,40,42,44,46-decaoxanonacyclo[37.2.2.11,14.118,22.126,39.02,13.05,10.027,38.030,35]hexatetraconta-5,7,9,18(45),19,21,30,32,34-nonaene is sourced from PubChem (CID 53343717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).