[(1S)-2-hydroxy-1-[(2'S,4'S,6'R,8'R,9'R,10'R,14'S,17'S)-17'-hydroxy-2',8',10',14',18',18'-hexamethylspiro[1,3-dithiolane-2,3'-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-12-ene]-6'-yl]-2-methylpropyl] acetate

C34H54O5S2 — CID 58469092

IUPAC[(1S)-2-hydroxy-1-[(2'S,4'S,6'R,8'R,9'R,10'R,14'S,17'S)-17'-hydroxy-2',8',10',14',18',18'-hexamethylspiro[1,3-dithiolane-2,3'-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-12-ene]-6'-yl]-2-methylpropyl] acetate
SMILESCC(=O)O[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)C1(SCCS1)[C@@]1(C)C3CCC4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]21C)C(C)(C)O
InChIInChI=1S/C34H54O5S2/c1-19-18-23(27(30(5,6)37)38-20(2)35)39-28-26(19)32(8)15-12-21-22(33(32,9)34(28)40-16-17-41-34)10-11-24-29(3,4)25(36)13-14-31(21,24)7/h12,19,22-28,36-37H,10-11,13-18H2,1-9H3/t19-,22?,23-,24?,25+,26+,27+,28+,31-,32-,33+/m1/s1
InChIKeyIVDPGWNSOUEMKV-FJIYHPMSSA-N
MW606.94 g/mol
LogP6.84
Rot. Bonds3

About [(1S)-2-hydroxy-1-[(2'S,4'S,6'R,8'R,9'R,10'R,14'S,17'S)-17'-hydroxy-2',8',10',14',18',18'-hexamethylspiro[1,3-dithiolane-2,3'-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-12-ene]-6'-yl]-2-methylpropyl] acetate

[(1S)-2-hydroxy-1-[(2'S,4'S,6'R,8'R,9'R,10'R,14'S,17'S)-17'-hydroxy-2',8',10',14',18',18'-hexamethylspiro[1,3-dithiolane-2,3'-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-12-ene]-6'-yl]-2-methylpropyl] acetate (PubChem CID 58469092) has the molecular formula C34H54O5S2 and a molecular weight of 606.94 g/mol. Its IUPAC name is [(1S)-2-hydroxy-1-[(2'S,4'S,6'R,8'R,9'R,10'R,14'S,17'S)-17'-hydroxy-2',8',10',14',18',18'-hexamethylspiro[1,3-dithiolane-2,3'-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-12-ene]-6'-yl]-2-methylpropyl] acetate.

Molecular Properties

Compound Name[(1S)-2-hydroxy-1-[(2'S,4'S,6'R,8'R,9'R,10'R,14'S,17'S)-17'-hydroxy-2',8',10',14',18',18'-hexamethylspiro[1,3-dithiolane-2,3'-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-12-ene]-6'-yl]-2-methylpropyl] acetate
PubChem CID58469092
Molecular FormulaC34H54O5S2
Molecular Weight606.94 g/mol
Exact Mass606.34
IUPAC Name[(1S)-2-hydroxy-1-[(2'S,4'S,6'R,8'R,9'R,10'R,14'S,17'S)-17'-hydroxy-2',8',10',14',18',18'-hexamethylspiro[1,3-dithiolane-2,3'-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-12-ene]-6'-yl]-2-methylpropyl] acetate
SMILESCC(=O)O[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)C1(SCCS1)[C@@]1(C)C3CCC4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]21C)C(C)(C)O
InChIInChI=1S/C34H54O5S2/c1-19-18-23(27(30(5,6)37)38-20(2)35)39-28-26(19)32(8)15-12-21-22(33(32,9)34(28)40-16-17-41-34)10-11-24-29(3,4)25(36)13-14-31(21,24)7/h12,19,22-28,36-37H,10-11,13-18H2,1-9H3/t19-,22?,23-,24?,25+,26+,27+,28+,31-,32-,33+/m1/s1
InChIKeyIVDPGWNSOUEMKV-FJIYHPMSSA-N
XLogP6.84
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.94
LogP ≤ 56.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1S)-2-hydroxy-1-[(2'S,4'S,6'R,8'R,9'R,10'R,14'S,17'S)-17'-hydroxy-2',8',10',14',18',18'-hexamethylspiro[1,3-dithiolane-2,3'-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-12-ene]-6'-yl]-2-methylpropyl] acetate with MolForge

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Related Compounds

[1-(2-amino-3,17-dihydroxy-8,10,14,18,18-pentamethyl-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-12-en-6-yl)-2-hydroxy-2-methylpropyl] acetate
CID 123958911
[(1S)-2-hydroxy-2-methyl-1-[(1R,4R,5R,6R,8R,10R,11R,12R,16R,18S,21R)-10,11,18-trihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-13-en-8-yl]propyl] acetate
CID 100936498
acetyl isocyanate;[(1S)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-18-carbamoyloxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate;[(1S)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11,18-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate
CID 161161856
[2-hydroxy-2-methyl-1-(1,5,11,13-tetramethyl-18-oxo-16-oxapentacyclo[9.7.0.02,8.06,8.012,17]octadecan-15-yl)propyl] acetate
CID 123255969
[(1S)-2-hydroxy-1-[(4R,5R,6R,11R,12S,18S)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(1S)-2-oxo-1-(2-oxoethoxy)ethoxy]-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate
CID 144551153
[(1S)-1-[(1S,4R,5R,6R,8R,11R,12S,18S,21R)-10,18-dihydroxy-4,6,12,17,17-pentamethyl-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate
CID 10349862
[(1S,4R,5R,6R,11R,12S,16R,21R)-8-[(1S)-1-acetyloxy-2-hydroxy-2-methylpropyl]-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] azetidine-3-carboxylate
CID 123694765
[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-8-[(1S)-1-acetyloxy-2-hydroxy-2-methylpropyl]-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] benzoate
CID 58468846
[(1S)-1-[(1S,4R,5R,6R,11R,12S,16R,21R)-18-(2,5-dihydro-1H-imidazol-4-yloxy)-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate
CID 123398695
(4R,5R,6R,11R,12S,16R,18S,21R)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-11,18-diol
CID 71290833
4-[[(1S,4R,6R,8R,11R,12S,13R,16R,18S,21R)-8-[(1S)-1-acetyloxy-2-hydroxy-2-methylpropyl]-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]-4-oxobutanoic acid
CID 58469783
[2-hydroxy-2-[(3S,5R,8S,10S,13S,14S,17S)-3-hydroxy-13-(hydroxymethyl)-4,4,10,14-tetramethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylheptan-4-yl] acetate
CID 101281503

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-hydroxy-1-[(2'S,4'S,6'R,8'R,9'R,10'R,14'S,17'S)-17'-hydroxy-2',8',10',14',18',18'-hexamethylspiro[1,3-dithiolane-2,3'-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-12-ene]-6'-yl]-2-methylpropyl] acetate?
The IUPAC name of [(1S)-2-hydroxy-1-[(2'S,4'S,6'R,8'R,9'R,10'R,14'S,17'S)-17'-hydroxy-2',8',10',14',18',18'-hexamethylspiro[1,3-dithiolane-2,3'-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-12-ene]-6'-yl]-2-methylpropyl] acetate (CID 58469092) is [(1S)-2-hydroxy-1-[(2'S,4'S,6'R,8'R,9'R,10'R,14'S,17'S)-17'-hydroxy-2',8',10',14',18',18'-hexamethylspiro[1,3-dithiolane-2,3'-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-12-ene]-6'-yl]-2-methylpropyl] acetate.
What is the SMILES notation for [(1S)-2-hydroxy-1-[(2'S,4'S,6'R,8'R,9'R,10'R,14'S,17'S)-17'-hydroxy-2',8',10',14',18',18'-hexamethylspiro[1,3-dithiolane-2,3'-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-12-ene]-6'-yl]-2-methylpropyl] acetate?
The canonical SMILES for [(1S)-2-hydroxy-1-[(2'S,4'S,6'R,8'R,9'R,10'R,14'S,17'S)-17'-hydroxy-2',8',10',14',18',18'-hexamethylspiro[1,3-dithiolane-2,3'-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-12-ene]-6'-yl]-2-methylpropyl] acetate is CC(=O)O[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)C1(SCCS1)[C@@]1(C)C3CCC4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]21C)C(C)(C)O.
What is the InChIKey of [(1S)-2-hydroxy-1-[(2'S,4'S,6'R,8'R,9'R,10'R,14'S,17'S)-17'-hydroxy-2',8',10',14',18',18'-hexamethylspiro[1,3-dithiolane-2,3'-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-12-ene]-6'-yl]-2-methylpropyl] acetate?
The InChIKey is IVDPGWNSOUEMKV-FJIYHPMSSA-N. The full InChI is InChI=1S/C34H54O5S2/c1-19-18-23(27(30(5,6)37)38-20(2)35)39-28-26(19)32(8)15-12-21-22(33(32,9)34(28)40-16-17-41-34)10-11-24-29(3,4)25(36)13-14-31(21,24)7/h12,19,22-28,36-37H,10-11,13-18H2,1-9H3/t19-,22?,23-,24?,25+,26+,27+,28+,31-,32-,33+/m1/s1.
What are the key properties of [(1S)-2-hydroxy-1-[(2'S,4'S,6'R,8'R,9'R,10'R,14'S,17'S)-17'-hydroxy-2',8',10',14',18',18'-hexamethylspiro[1,3-dithiolane-2,3'-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-12-ene]-6'-yl]-2-methylpropyl] acetate?
[(1S)-2-hydroxy-1-[(2'S,4'S,6'R,8'R,9'R,10'R,14'S,17'S)-17'-hydroxy-2',8',10',14',18',18'-hexamethylspiro[1,3-dithiolane-2,3'-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-12-ene]-6'-yl]-2-methylpropyl] acetate has a molecular weight of 606.94 g/mol, XLogP of 6.84, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-hydroxy-1-[(2'S,4'S,6'R,8'R,9'R,10'R,14'S,17'S)-17'-hydroxy-2',8',10',14',18',18'-hexamethylspiro[1,3-dithiolane-2,3'-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-12-ene]-6'-yl]-2-methylpropyl] acetate is sourced from PubChem (CID 58469092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).