[(2S,6S)-16-[3-[5-[4-[3,5-dihydroxy-4-methoxy-6-(sulfooxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxan-2-yl]oxy-2,4,6,13,17,17-hexamethyl-6-(4-methylpent-4-enyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-4-yl] acetate — IUPAC name, SMILES, InChIKey & properties

Name: [(2S,6S)-16-[3-[5-[4-[3,5-dihydroxy-4-methoxy-6-(sulfooxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxan-2-yl]oxy-2,4,6,13,17,17-hexamethyl-6-(4-methylpent-4-enyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-4-yl] acetate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About [(2S,6S)-16-[3-[5-[4-[3,5-dihydroxy-4-methoxy-6-(sulfooxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxan-2-yl]oxy-2,4,6,13,17,17-hexamethyl-6-(4-methylpent-4-enyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-4-yl] acetate

[(2S,6S)-16-[3-[5-[4-[3,5-dihydroxy-4-methoxy-6-(sulfooxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxan-2-yl]oxy-2,4,6,13,17,17-hexamethyl-6-(4-methylpent-4-enyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-4-yl] acetate (PubChem CID 23428127) has the molecular formula C56H88O28S2 and a molecular weight of 1273.43 g/mol. Its IUPAC name is [(2S,6S)-16-[3-[5-[4-[3,5-dihydroxy-4-methoxy-6-(sulfooxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxan-2-yl]oxy-2,4,6,13,17,17-hexamethyl-6-(4-methylpent-4-enyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-4-yl] acetate.

Molecular Properties

Compound Name	[(2S,6S)-16-[3-[5-[4-[3,5-dihydroxy-4-methoxy-6-(sulfooxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxan-2-yl]oxy-2,4,6,13,17,17-hexamethyl-6-(4-methylpent-4-enyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-4-yl] acetate
PubChem CID	23428127
Molecular Formula	C56H88O28S2
Molecular Weight	1273.43 g/mol
Exact Mass	1272.49
IUPAC Name	[(2S,6S)-16-[3-[5-[4-[3,5-dihydroxy-4-methoxy-6-(sulfooxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxan-2-yl]oxy-2,4,6,13,17,17-hexamethyl-6-(4-methylpent-4-enyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-4-yl] acetate
SMILES	C=C(C)CCC[C@]1(C)OC(=O)C23CCC4C(=CCC5C(C)(C)C(OC6OCC(OS(=O)(=O)O)C(O)C6OC6OC(C)C(OC7OCC(O)C(OC8OC(COS(=O)(=O)O)C(O)C(OC)C8O)C7O)C(O)C6O)CCC45C)[C@]2(C)CC(C)(OC(C)=O)C31
InChI	InChI=1S/C56H88O28S2/c1-25(2)13-12-18-54(9)49-55(10,82-27(4)57)24-53(8)29-14-15-33-51(5,6)34(17-19-52(33,7)28(29)16-20-56(49,53)50(65)83-54)78-48-44(36(60)32(22-74-48)84-86(69,70)71)81-46-38(62)37(61)41(26(3)76-46)79-45-39(63)42(30(58)21-73-45)80-47-40(64)43(72-11)35(59)31(77-47)23-75-85(66,67)68/h14,26,28,30-49,58-64H,1,12-13,15-24H2,2-11H3,(H,66,67,68)(H,69,70,71)/t26?,28?,30?,31?,32?,33?,34?,35?,36?,37?,38?,39?,40?,41?,42?,43?,44?,45?,46?,47?,48?,49?,52?,53-,54-,55?,56?/m0/s1
InChIKey	BXRXGZVPLCURPA-ZEFZWWIJSA-N
XLogP	0.84
TPSA	404.48 Å²
H-Bond Donors	9
H-Bond Acceptors	26
Rotatable Bonds	19
Heavy Atoms	86
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1273.43
LogP ≤ 5	0.84
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [(2S,6S)-16-[3-[5-[4-[3,5-dihydroxy-4-methoxy-6-(sulfooxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxan-2-yl]oxy-2,4,6,13,17,17-hexamethyl-6-(4-methylpent-4-enyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-4-yl] acetate with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(2S,6S)-16-[3-[5-[4-[3,5-dihydroxy-4-methoxy-6-(sulfooxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxan-2-yl]oxy-2,4,6,13,17,17-hexamethyl-6-(4-methylpent-4-enyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-4-yl] acetate?

The IUPAC name of [(2S,6S)-16-[3-[5-[4-[3,5-dihydroxy-4-methoxy-6-(sulfooxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxan-2-yl]oxy-2,4,6,13,17,17-hexamethyl-6-(4-methylpent-4-enyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-4-yl] acetate (CID 23428127) is [(2S,6S)-16-[3-[5-[4-[3,5-dihydroxy-4-methoxy-6-(sulfooxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxan-2-yl]oxy-2,4,6,13,17,17-hexamethyl-6-(4-methylpent-4-enyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-4-yl] acetate.

What is the SMILES notation for [(2S,6S)-16-[3-[5-[4-[3,5-dihydroxy-4-methoxy-6-(sulfooxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxan-2-yl]oxy-2,4,6,13,17,17-hexamethyl-6-(4-methylpent-4-enyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-4-yl] acetate?

The canonical SMILES for [(2S,6S)-16-[3-[5-[4-[3,5-dihydroxy-4-methoxy-6-(sulfooxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxan-2-yl]oxy-2,4,6,13,17,17-hexamethyl-6-(4-methylpent-4-enyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-4-yl] acetate is C=C(C)CCC[C@]1(C)OC(=O)C23CCC4C(=CCC5C(C)(C)C(OC6OCC(OS(=O)(=O)O)C(O)C6OC6OC(C)C(OC7OCC(O)C(OC8OC(COS(=O)(=O)O)C(O)C(OC)C8O)C7O)C(O)C6O)CCC45C)[C@]2(C)CC(C)(OC(C)=O)C31.

What is the InChIKey of [(2S,6S)-16-[3-[5-[4-[3,5-dihydroxy-4-methoxy-6-(sulfooxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxan-2-yl]oxy-2,4,6,13,17,17-hexamethyl-6-(4-methylpent-4-enyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-4-yl] acetate?

The InChIKey is BXRXGZVPLCURPA-ZEFZWWIJSA-N. The full InChI is InChI=1S/C56H88O28S2/c1-25(2)13-12-18-54(9)49-55(10,82-27(4)57)24-53(8)29-14-15-33-51(5,6)34(17-19-52(33,7)28(29)16-20-56(49,53)50(65)83-54)78-48-44(36(60)32(22-74-48)84-86(69,70)71)81-46-38(62)37(61)41(26(3)76-46)79-45-39(63)42(30(58)21-73-45)80-47-40(64)43(72-11)35(59)31(77-47)23-75-85(66,67)68/h14,26,28,30-49,58-64H,1,12-13,15-24H2,2-11H3,(H,66,67,68)(H,69,70,71)/t26?,28?,30?,31?,32?,33?,34?,35?,36?,37?,38?,39?,40?,41?,42?,43?,44?,45?,46?,47?,48?,49?,52?,53-,54-,55?,56?/m0/s1.

What are the key properties of [(2S,6S)-16-[3-[5-[4-[3,5-dihydroxy-4-methoxy-6-(sulfooxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxan-2-yl]oxy-2,4,6,13,17,17-hexamethyl-6-(4-methylpent-4-enyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-4-yl] acetate?

Where does this data come from?

All data for [(2S,6S)-16-[3-[5-[4-[3,5-dihydroxy-4-methoxy-6-(sulfooxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxan-2-yl]oxy-2,4,6,13,17,17-hexamethyl-6-(4-methylpent-4-enyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-4-yl] acetate is sourced from PubChem (CID 23428127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).