formaldehyde;2-[2-[5-[[(1S,2R,4S,6R,7S,8R,11S)-1,2,8-trimethyl-15-oxo-6-propan-2-yl-3,5,9,14-tetraoxapentacyclo[9.7.0.02,8.04,6.012,16]octadec-12(16)-en-7-yl]oxy]pentanoyloxy]ethoxy]ethyl 5-(dithiolan-3-yl)pentanoate

C38H58O12S2 — CID 144758165

IUPACformaldehyde;2-[2-[5-[[(1S,2R,4S,6R,7S,8R,11S)-1,2,8-trimethyl-15-oxo-6-propan-2-yl-3,5,9,14-tetraoxapentacyclo[9.7.0.02,8.04,6.012,16]octadec-12(16)-en-7-yl]oxy]pentanoyloxy]ethoxy]ethyl 5-(dithiolan-3-yl)pentanoate
SMILESC=O.CC(C)[C@]12O[C@H]1O[C@]1(C)[C@@]3(C)CCC4=C(COC4=O)[C@@H]3CO[C@]1(C)[C@@H]2OCCCCC(=O)OCCOCCOC(=O)CCCCC1CCSS1
InChIInChI=1S/C37H56O11S2.CH2O/c1-24(2)37-32(35(4)36(5,47-33(37)48-37)34(3)15-13-26-27(22-45-31(26)40)28(34)23-46-35)44-16-9-8-12-30(39)43-20-18-41-17-19-42-29(38)11-7-6-10-25-14-21-49-50-25;1-2/h24-25,28,32-33H,6-23H2,1-5H3;1H2/t25?,28-,32-,33+,34-,35+,36+,37+;/m0./s1
InChIKeyDLYWTSLULVEBCD-WMCMUWSCSA-N
MW771.00 g/mol
LogP5.77
Rot. Bonds18

About formaldehyde;2-[2-[5-[[(1S,2R,4S,6R,7S,8R,11S)-1,2,8-trimethyl-15-oxo-6-propan-2-yl-3,5,9,14-tetraoxapentacyclo[9.7.0.02,8.04,6.012,16]octadec-12(16)-en-7-yl]oxy]pentanoyloxy]ethoxy]ethyl 5-(dithiolan-3-yl)pentanoate

formaldehyde;2-[2-[5-[[(1S,2R,4S,6R,7S,8R,11S)-1,2,8-trimethyl-15-oxo-6-propan-2-yl-3,5,9,14-tetraoxapentacyclo[9.7.0.02,8.04,6.012,16]octadec-12(16)-en-7-yl]oxy]pentanoyloxy]ethoxy]ethyl 5-(dithiolan-3-yl)pentanoate (PubChem CID 144758165) has the molecular formula C38H58O12S2 and a molecular weight of 771.00 g/mol. Its IUPAC name is formaldehyde;2-[2-[5-[[(1S,2R,4S,6R,7S,8R,11S)-1,2,8-trimethyl-15-oxo-6-propan-2-yl-3,5,9,14-tetraoxapentacyclo[9.7.0.02,8.04,6.012,16]octadec-12(16)-en-7-yl]oxy]pentanoyloxy]ethoxy]ethyl 5-(dithiolan-3-yl)pentanoate.

Molecular Properties

Compound Nameformaldehyde;2-[2-[5-[[(1S,2R,4S,6R,7S,8R,11S)-1,2,8-trimethyl-15-oxo-6-propan-2-yl-3,5,9,14-tetraoxapentacyclo[9.7.0.02,8.04,6.012,16]octadec-12(16)-en-7-yl]oxy]pentanoyloxy]ethoxy]ethyl 5-(dithiolan-3-yl)pentanoate
PubChem CID144758165
Molecular FormulaC38H58O12S2
Molecular Weight771.00 g/mol
Exact Mass770.34
IUPAC Nameformaldehyde;2-[2-[5-[[(1S,2R,4S,6R,7S,8R,11S)-1,2,8-trimethyl-15-oxo-6-propan-2-yl-3,5,9,14-tetraoxapentacyclo[9.7.0.02,8.04,6.012,16]octadec-12(16)-en-7-yl]oxy]pentanoyloxy]ethoxy]ethyl 5-(dithiolan-3-yl)pentanoate
SMILESC=O.CC(C)[C@]12O[C@H]1O[C@]1(C)[C@@]3(C)CCC4=C(COC4=O)[C@@H]3CO[C@]1(C)[C@@H]2OCCCCC(=O)OCCOCCOC(=O)CCCCC1CCSS1
InChIInChI=1S/C37H56O11S2.CH2O/c1-24(2)37-32(35(4)36(5,47-33(37)48-37)34(3)15-13-26-27(22-45-31(26)40)28(34)23-46-35)44-16-9-8-12-30(39)43-20-18-41-17-19-42-29(38)11-7-6-10-25-14-21-49-50-25;1-2/h24-25,28,32-33H,6-23H2,1-5H3;1H2/t25?,28-,32-,33+,34-,35+,36+,37+;/m0./s1
InChIKeyDLYWTSLULVEBCD-WMCMUWSCSA-N
XLogP5.77
TPSA145.42 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500771.00
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze formaldehyde;2-[2-[5-[[(1S,2R,4S,6R,7S,8R,11S)-1,2,8-trimethyl-15-oxo-6-propan-2-yl-3,5,9,14-tetraoxapentacyclo[9.7.0.02,8.04,6.012,16]octadec-12(16)-en-7-yl]oxy]pentanoyloxy]ethoxy]ethyl 5-(dithiolan-3-yl)pentanoate with MolForge

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Related Compounds

2-[2-[2-[2-[2-[2-[(1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl)oxycarbonyloxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 5-(dithiolan-3-yl)pentanoate
CID 123532829
6-[5-(dithiolan-3-yl)pentanoylamino]hexyl (1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl) carbonate
CID 123626538
2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethyl 5-(dithiolan-3-yl)pentanoate
CID 101089258
2-(dimethylamino)ethyl 5-(dithiolan-3-yl)pentanoate
CID 73195479
2-[2-[2-[2-[(2R)-2,3-bis[(3S,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propoxy]ethoxy]ethoxy]ethoxy]ethyl 5-[(3R)-dithiolan-3-yl]pentanoate
CID 101257224
5-(dithiolan-3-yl)pentanoyloxymethyl 5-oxohexanoate
CID 58307423
2-acetyloxyethyl 4-(dithiolan-3-yl)butanoate;ethane
CID 178087575
3-[(1S,2S,4S,7R,8S,10S)-7-hydroxy-1-methyl-16-oxo-3,9,15-trioxahexacyclo[10.7.0.02,4.02,8.08,10.013,17]nonadec-13(17)-en-6-yl]propyl N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate
CID 122695777
2-hydroxypropyl 5-(dithiolan-3-yl)pentanoate
CID 168800404
2-(2,2-dimethyl-1,3-benzodioxol-5-yl)ethyl 5-(dithiolan-3-yl)pentanoate
CID 51031225
7-(1-hydroxypropan-2-yl)-1,9-dimethyl-8-propan-2-yloxy-3,6,10,15-tetraoxahexacyclo[10.7.0.02,4.02,9.05,7.013,17]nonadec-13(17)-en-16-one
CID 156848862
4-O-tert-butyl 1-O-[2-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]ethyl] butanedioate
CID 170157540

Frequently Asked Questions

What is the IUPAC name of formaldehyde;2-[2-[5-[[(1S,2R,4S,6R,7S,8R,11S)-1,2,8-trimethyl-15-oxo-6-propan-2-yl-3,5,9,14-tetraoxapentacyclo[9.7.0.02,8.04,6.012,16]octadec-12(16)-en-7-yl]oxy]pentanoyloxy]ethoxy]ethyl 5-(dithiolan-3-yl)pentanoate?
The IUPAC name of formaldehyde;2-[2-[5-[[(1S,2R,4S,6R,7S,8R,11S)-1,2,8-trimethyl-15-oxo-6-propan-2-yl-3,5,9,14-tetraoxapentacyclo[9.7.0.02,8.04,6.012,16]octadec-12(16)-en-7-yl]oxy]pentanoyloxy]ethoxy]ethyl 5-(dithiolan-3-yl)pentanoate (CID 144758165) is formaldehyde;2-[2-[5-[[(1S,2R,4S,6R,7S,8R,11S)-1,2,8-trimethyl-15-oxo-6-propan-2-yl-3,5,9,14-tetraoxapentacyclo[9.7.0.02,8.04,6.012,16]octadec-12(16)-en-7-yl]oxy]pentanoyloxy]ethoxy]ethyl 5-(dithiolan-3-yl)pentanoate.
What is the SMILES notation for formaldehyde;2-[2-[5-[[(1S,2R,4S,6R,7S,8R,11S)-1,2,8-trimethyl-15-oxo-6-propan-2-yl-3,5,9,14-tetraoxapentacyclo[9.7.0.02,8.04,6.012,16]octadec-12(16)-en-7-yl]oxy]pentanoyloxy]ethoxy]ethyl 5-(dithiolan-3-yl)pentanoate?
The canonical SMILES for formaldehyde;2-[2-[5-[[(1S,2R,4S,6R,7S,8R,11S)-1,2,8-trimethyl-15-oxo-6-propan-2-yl-3,5,9,14-tetraoxapentacyclo[9.7.0.02,8.04,6.012,16]octadec-12(16)-en-7-yl]oxy]pentanoyloxy]ethoxy]ethyl 5-(dithiolan-3-yl)pentanoate is C=O.CC(C)[C@]12O[C@H]1O[C@]1(C)[C@@]3(C)CCC4=C(COC4=O)[C@@H]3CO[C@]1(C)[C@@H]2OCCCCC(=O)OCCOCCOC(=O)CCCCC1CCSS1.
What is the InChIKey of formaldehyde;2-[2-[5-[[(1S,2R,4S,6R,7S,8R,11S)-1,2,8-trimethyl-15-oxo-6-propan-2-yl-3,5,9,14-tetraoxapentacyclo[9.7.0.02,8.04,6.012,16]octadec-12(16)-en-7-yl]oxy]pentanoyloxy]ethoxy]ethyl 5-(dithiolan-3-yl)pentanoate?
The InChIKey is DLYWTSLULVEBCD-WMCMUWSCSA-N. The full InChI is InChI=1S/C37H56O11S2.CH2O/c1-24(2)37-32(35(4)36(5,47-33(37)48-37)34(3)15-13-26-27(22-45-31(26)40)28(34)23-46-35)44-16-9-8-12-30(39)43-20-18-41-17-19-42-29(38)11-7-6-10-25-14-21-49-50-25;1-2/h24-25,28,32-33H,6-23H2,1-5H3;1H2/t25?,28-,32-,33+,34-,35+,36+,37+;/m0./s1.
What are the key properties of formaldehyde;2-[2-[5-[[(1S,2R,4S,6R,7S,8R,11S)-1,2,8-trimethyl-15-oxo-6-propan-2-yl-3,5,9,14-tetraoxapentacyclo[9.7.0.02,8.04,6.012,16]octadec-12(16)-en-7-yl]oxy]pentanoyloxy]ethoxy]ethyl 5-(dithiolan-3-yl)pentanoate?
formaldehyde;2-[2-[5-[[(1S,2R,4S,6R,7S,8R,11S)-1,2,8-trimethyl-15-oxo-6-propan-2-yl-3,5,9,14-tetraoxapentacyclo[9.7.0.02,8.04,6.012,16]octadec-12(16)-en-7-yl]oxy]pentanoyloxy]ethoxy]ethyl 5-(dithiolan-3-yl)pentanoate has a molecular weight of 771.00 g/mol, XLogP of 5.77, 18 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for formaldehyde;2-[2-[5-[[(1S,2R,4S,6R,7S,8R,11S)-1,2,8-trimethyl-15-oxo-6-propan-2-yl-3,5,9,14-tetraoxapentacyclo[9.7.0.02,8.04,6.012,16]octadec-12(16)-en-7-yl]oxy]pentanoyloxy]ethoxy]ethyl 5-(dithiolan-3-yl)pentanoate is sourced from PubChem (CID 144758165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).