(1S,3S,6S,9S,12S,14R,16R,18S,20R,21S,22S,26R,29S,31R,32S,33R,35R,36S)-20-[(2S)-2-hydroxy-3-(4-methoxyphenyl)sulfanylpropyl]-21-methoxy-14-methyl-8,15-dimethylidene-2,19,23,30,34,37,39,40,41-nonaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one

C46H62O13S — CID 71566727

IUPAC(1S,3S,6S,9S,12S,14R,16R,18S,20R,21S,22S,26R,29S,31R,32S,33R,35R,36S)-20-[(2S)-2-hydroxy-3-(4-methoxyphenyl)sulfanylpropyl]-21-methoxy-14-methyl-8,15-dimethylidene-2,19,23,30,34,37,39,40,41-nonaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one
SMILESC=C1C[C@@H]2CC[C@@]34C[C@H]5O[C@H]6[C@@H](O3)[C@H]3O[C@H](CC[C@@H]3O[C@H]6[C@H]5O4)CC(=O)O[C@@H]3[C@@H](OC)[C@@H](C[C@H](O)CSc4ccc(OC)cc4)O[C@H]3C[C@H]3O[C@@H](CC[C@@H]1O2)C[C@@H](C)C3=C
InChIInChI=1S/C46H62O13S/c1-23-16-28-8-12-32-24(2)17-30(51-32)14-15-46-21-37-42(58-46)43-44(56-37)45(59-46)40-33(55-43)13-9-29(53-40)19-38(48)57-41-36(20-34(52-28)25(23)3)54-35(39(41)50-5)18-26(47)22-60-31-10-6-27(49-4)7-11-31/h6-7,10-11,23,26,28-30,32-37,39-45,47H,2-3,8-9,12-22H2,1,4-5H3/t23-,26+,28+,29-,30+,32+,33+,34-,35-,36+,37-,39+,40+,41+,42+,43+,44-,45+,46+/m1/s1
InChIKeyBXXXINKQDGBIFB-UNVZSHKUSA-N
MW855.06 g/mol
LogP5.62
Rot. Bonds7

About (1S,3S,6S,9S,12S,14R,16R,18S,20R,21S,22S,26R,29S,31R,32S,33R,35R,36S)-20-[(2S)-2-hydroxy-3-(4-methoxyphenyl)sulfanylpropyl]-21-methoxy-14-methyl-8,15-dimethylidene-2,19,23,30,34,37,39,40,41-nonaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one

(1S,3S,6S,9S,12S,14R,16R,18S,20R,21S,22S,26R,29S,31R,32S,33R,35R,36S)-20-[(2S)-2-hydroxy-3-(4-methoxyphenyl)sulfanylpropyl]-21-methoxy-14-methyl-8,15-dimethylidene-2,19,23,30,34,37,39,40,41-nonaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one (PubChem CID 71566727) has the molecular formula C46H62O13S and a molecular weight of 855.06 g/mol. Its IUPAC name is (1S,3S,6S,9S,12S,14R,16R,18S,20R,21S,22S,26R,29S,31R,32S,33R,35R,36S)-20-[(2S)-2-hydroxy-3-(4-methoxyphenyl)sulfanylpropyl]-21-methoxy-14-methyl-8,15-dimethylidene-2,19,23,30,34,37,39,40,41-nonaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one.

Molecular Properties

Compound Name(1S,3S,6S,9S,12S,14R,16R,18S,20R,21S,22S,26R,29S,31R,32S,33R,35R,36S)-20-[(2S)-2-hydroxy-3-(4-methoxyphenyl)sulfanylpropyl]-21-methoxy-14-methyl-8,15-dimethylidene-2,19,23,30,34,37,39,40,41-nonaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one
PubChem CID71566727
Molecular FormulaC46H62O13S
Molecular Weight855.06 g/mol
Exact Mass854.39
IUPAC Name(1S,3S,6S,9S,12S,14R,16R,18S,20R,21S,22S,26R,29S,31R,32S,33R,35R,36S)-20-[(2S)-2-hydroxy-3-(4-methoxyphenyl)sulfanylpropyl]-21-methoxy-14-methyl-8,15-dimethylidene-2,19,23,30,34,37,39,40,41-nonaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one
SMILESC=C1C[C@@H]2CC[C@@]34C[C@H]5O[C@H]6[C@@H](O3)[C@H]3O[C@H](CC[C@@H]3O[C@H]6[C@H]5O4)CC(=O)O[C@@H]3[C@@H](OC)[C@@H](C[C@H](O)CSc4ccc(OC)cc4)O[C@H]3C[C@H]3O[C@@H](CC[C@@H]1O2)C[C@@H](C)C3=C
InChIInChI=1S/C46H62O13S/c1-23-16-28-8-12-32-24(2)17-30(51-32)14-15-46-21-37-42(58-46)43-44(56-37)45(59-46)40-33(55-43)13-9-29(53-40)19-38(48)57-41-36(20-34(52-28)25(23)3)54-35(39(41)50-5)18-26(47)22-60-31-10-6-27(49-4)7-11-31/h6-7,10-11,23,26,28-30,32-37,39-45,47H,2-3,8-9,12-22H2,1,4-5H3/t23-,26+,28+,29-,30+,32+,33+,34-,35-,36+,37-,39+,40+,41+,42+,43+,44-,45+,46+/m1/s1
InChIKeyBXXXINKQDGBIFB-UNVZSHKUSA-N
XLogP5.62
TPSA138.83 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500855.06
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,3S,6S,9S,12S,14R,16R,18S,20R,21S,22S,26R,29S,31R,32S,33R,35R,36S)-20-[(2S)-2-hydroxy-3-(4-methoxyphenyl)sulfanylpropyl]-21-methoxy-14-methyl-8,15-dimethylidene-2,19,23,30,34,37,39,40,41-nonaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,6S,9S,12S,14R,16R,18S,20R,21S,22S,26R,29S,31R,32S,33R,35R,36S)-20-[(2S)-2-hydroxy-3-(4-methoxyphenyl)sulfanylpropyl]-21-methoxy-14-methyl-8,15-dimethylidene-2,19,23,30,34,37,39,40,41-nonaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one?
The IUPAC name of (1S,3S,6S,9S,12S,14R,16R,18S,20R,21S,22S,26R,29S,31R,32S,33R,35R,36S)-20-[(2S)-2-hydroxy-3-(4-methoxyphenyl)sulfanylpropyl]-21-methoxy-14-methyl-8,15-dimethylidene-2,19,23,30,34,37,39,40,41-nonaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one (CID 71566727) is (1S,3S,6S,9S,12S,14R,16R,18S,20R,21S,22S,26R,29S,31R,32S,33R,35R,36S)-20-[(2S)-2-hydroxy-3-(4-methoxyphenyl)sulfanylpropyl]-21-methoxy-14-methyl-8,15-dimethylidene-2,19,23,30,34,37,39,40,41-nonaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one.
What is the SMILES notation for (1S,3S,6S,9S,12S,14R,16R,18S,20R,21S,22S,26R,29S,31R,32S,33R,35R,36S)-20-[(2S)-2-hydroxy-3-(4-methoxyphenyl)sulfanylpropyl]-21-methoxy-14-methyl-8,15-dimethylidene-2,19,23,30,34,37,39,40,41-nonaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one?
The canonical SMILES for (1S,3S,6S,9S,12S,14R,16R,18S,20R,21S,22S,26R,29S,31R,32S,33R,35R,36S)-20-[(2S)-2-hydroxy-3-(4-methoxyphenyl)sulfanylpropyl]-21-methoxy-14-methyl-8,15-dimethylidene-2,19,23,30,34,37,39,40,41-nonaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one is C=C1C[C@@H]2CC[C@@]34C[C@H]5O[C@H]6[C@@H](O3)[C@H]3O[C@H](CC[C@@H]3O[C@H]6[C@H]5O4)CC(=O)O[C@@H]3[C@@H](OC)[C@@H](C[C@H](O)CSc4ccc(OC)cc4)O[C@H]3C[C@H]3O[C@@H](CC[C@@H]1O2)C[C@@H](C)C3=C.
What is the InChIKey of (1S,3S,6S,9S,12S,14R,16R,18S,20R,21S,22S,26R,29S,31R,32S,33R,35R,36S)-20-[(2S)-2-hydroxy-3-(4-methoxyphenyl)sulfanylpropyl]-21-methoxy-14-methyl-8,15-dimethylidene-2,19,23,30,34,37,39,40,41-nonaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one?
The InChIKey is BXXXINKQDGBIFB-UNVZSHKUSA-N. The full InChI is InChI=1S/C46H62O13S/c1-23-16-28-8-12-32-24(2)17-30(51-32)14-15-46-21-37-42(58-46)43-44(56-37)45(59-46)40-33(55-43)13-9-29(53-40)19-38(48)57-41-36(20-34(52-28)25(23)3)54-35(39(41)50-5)18-26(47)22-60-31-10-6-27(49-4)7-11-31/h6-7,10-11,23,26,28-30,32-37,39-45,47H,2-3,8-9,12-22H2,1,4-5H3/t23-,26+,28+,29-,30+,32+,33+,34-,35-,36+,37-,39+,40+,41+,42+,43+,44-,45+,46+/m1/s1.
What are the key properties of (1S,3S,6S,9S,12S,14R,16R,18S,20R,21S,22S,26R,29S,31R,32S,33R,35R,36S)-20-[(2S)-2-hydroxy-3-(4-methoxyphenyl)sulfanylpropyl]-21-methoxy-14-methyl-8,15-dimethylidene-2,19,23,30,34,37,39,40,41-nonaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one?
(1S,3S,6S,9S,12S,14R,16R,18S,20R,21S,22S,26R,29S,31R,32S,33R,35R,36S)-20-[(2S)-2-hydroxy-3-(4-methoxyphenyl)sulfanylpropyl]-21-methoxy-14-methyl-8,15-dimethylidene-2,19,23,30,34,37,39,40,41-nonaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one has a molecular weight of 855.06 g/mol, XLogP of 5.62, 7 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,6S,9S,12S,14R,16R,18S,20R,21S,22S,26R,29S,31R,32S,33R,35R,36S)-20-[(2S)-2-hydroxy-3-(4-methoxyphenyl)sulfanylpropyl]-21-methoxy-14-methyl-8,15-dimethylidene-2,19,23,30,34,37,39,40,41-nonaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one is sourced from PubChem (CID 71566727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).