ethyl [(4S,6R,7S,9S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] carbonate;4-oxo-4-[(4S,6R,7S,9S,13S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxybutanoic acid

C61H96O11 — CID 158406391

IUPACethyl [(4S,6R,7S,9S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] carbonate;4-oxo-4-[(4S,6R,7S,9S,13S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxybutanoic acid
SMILESCC1CC[C@@]2(OC1)O[C@H]1CC3C4CC[C@@H]5C[C@H](OC(=O)CCC(=O)O)CC[C@]5(C)C4CC[C@]3(C)C1C2C.CCOC(=O)O[C@H]1CC[C@]2(C)C3CC[C@@]4(C)C(C[C@@H]5O[C@]6(CCC(C)CO6)C(C)C54)C3CC[C@@H]2C1
InChIInChI=1S/C31H48O6.C30H48O5/c1-18-9-14-31(35-17-18)19(2)28-25(37-31)16-24-22-6-5-20-15-21(36-27(34)8-7-26(32)33)10-12-29(20,3)23(22)11-13-30(24,28)4;1-6-32-27(31)34-21-10-12-28(4)20(15-21)7-8-22-23(28)11-13-29(5)24(22)16-25-26(29)19(3)30(35-25)14-9-18(2)17-33-30/h18-25,28H,5-17H2,1-4H3,(H,32,33);18-26H,6-17H2,1-5H3/t18?,19?,20-,21-,22?,23?,24?,25+,28?,29+,30+,31-;18?,19?,20-,21+,22?,23?,24?,25+,26?,28+,29+,30-/m11/s1
InChIKeyGYTDKEXBGNKKIZ-VKCFIJKBSA-N
MW1005.43 g/mol
LogP13.18
Rot. Bonds6

About ethyl [(4S,6R,7S,9S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] carbonate;4-oxo-4-[(4S,6R,7S,9S,13S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxybutanoic acid

ethyl [(4S,6R,7S,9S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] carbonate;4-oxo-4-[(4S,6R,7S,9S,13S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxybutanoic acid (PubChem CID 158406391) has the molecular formula C61H96O11 and a molecular weight of 1005.43 g/mol. Its IUPAC name is ethyl [(4S,6R,7S,9S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] carbonate;4-oxo-4-[(4S,6R,7S,9S,13S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxybutanoic acid.

Molecular Properties

Compound Nameethyl [(4S,6R,7S,9S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] carbonate;4-oxo-4-[(4S,6R,7S,9S,13S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxybutanoic acid
PubChem CID158406391
Molecular FormulaC61H96O11
Molecular Weight1005.43 g/mol
Exact Mass1004.70
IUPAC Nameethyl [(4S,6R,7S,9S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] carbonate;4-oxo-4-[(4S,6R,7S,9S,13S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxybutanoic acid
SMILESCC1CC[C@@]2(OC1)O[C@H]1CC3C4CC[C@@H]5C[C@H](OC(=O)CCC(=O)O)CC[C@]5(C)C4CC[C@]3(C)C1C2C.CCOC(=O)O[C@H]1CC[C@]2(C)C3CC[C@@]4(C)C(C[C@@H]5O[C@]6(CCC(C)CO6)C(C)C54)C3CC[C@@H]2C1
InChIInChI=1S/C31H48O6.C30H48O5/c1-18-9-14-31(35-17-18)19(2)28-25(37-31)16-24-22-6-5-20-15-21(36-27(34)8-7-26(32)33)10-12-29(20,3)23(22)11-13-30(24,28)4;1-6-32-27(31)34-21-10-12-28(4)20(15-21)7-8-22-23(28)11-13-29(5)24(22)16-25-26(29)19(3)30(35-25)14-9-18(2)17-33-30/h18-25,28H,5-17H2,1-4H3,(H,32,33);18-26H,6-17H2,1-5H3/t18?,19?,20-,21-,22?,23?,24?,25+,28?,29+,30+,31-;18?,19?,20-,21+,22?,23?,24?,25+,26?,28+,29+,30-/m11/s1
InChIKeyGYTDKEXBGNKKIZ-VKCFIJKBSA-N
XLogP13.18
TPSA136.05 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001005.43
LogP ≤ 513.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze ethyl [(4S,6R,7S,9S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] carbonate;4-oxo-4-[(4S,6R,7S,9S,13S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxybutanoic acid with MolForge

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Related Compounds

[(1R,2S,4S,5'R,6S,7S,8R,9S,12S,13S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] butanoate
CID 95371711
[(9S,13S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] hexanoate
CID 44667924
[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] 2-aminoacetate
CID 67358432
[(4S,6R,9S,13S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] acetate
CID 160922806
[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] acetate
CID 5351482
[(1R,2S,4S,5'R,6R,7R,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] acetate
CID 99568040
[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16R,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] (3R)-3-methylpentanoate
CID 99568611
[(5'R,6R,9S,13S,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] 2-methylpropanoate
CID 45115192
[(5'R,6R,7S,9S,13S,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] 2-amino-3-methylpentanoate
CID 10119246
[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] benzoate
CID 22216776
[(5'S,6R,7S,9S,13S,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] dihydrogen phosphate
CID 10413500
[(2S,5'R,6R,7S,9S,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] (2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 25215493

Frequently Asked Questions

What is the IUPAC name of ethyl [(4S,6R,7S,9S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] carbonate;4-oxo-4-[(4S,6R,7S,9S,13S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxybutanoic acid?
The IUPAC name of ethyl [(4S,6R,7S,9S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] carbonate;4-oxo-4-[(4S,6R,7S,9S,13S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxybutanoic acid (CID 158406391) is ethyl [(4S,6R,7S,9S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] carbonate;4-oxo-4-[(4S,6R,7S,9S,13S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxybutanoic acid.
What is the SMILES notation for ethyl [(4S,6R,7S,9S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] carbonate;4-oxo-4-[(4S,6R,7S,9S,13S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxybutanoic acid?
The canonical SMILES for ethyl [(4S,6R,7S,9S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] carbonate;4-oxo-4-[(4S,6R,7S,9S,13S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxybutanoic acid is CC1CC[C@@]2(OC1)O[C@H]1CC3C4CC[C@@H]5C[C@H](OC(=O)CCC(=O)O)CC[C@]5(C)C4CC[C@]3(C)C1C2C.CCOC(=O)O[C@H]1CC[C@]2(C)C3CC[C@@]4(C)C(C[C@@H]5O[C@]6(CCC(C)CO6)C(C)C54)C3CC[C@@H]2C1.
What is the InChIKey of ethyl [(4S,6R,7S,9S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] carbonate;4-oxo-4-[(4S,6R,7S,9S,13S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxybutanoic acid?
The InChIKey is GYTDKEXBGNKKIZ-VKCFIJKBSA-N. The full InChI is InChI=1S/C31H48O6.C30H48O5/c1-18-9-14-31(35-17-18)19(2)28-25(37-31)16-24-22-6-5-20-15-21(36-27(34)8-7-26(32)33)10-12-29(20,3)23(22)11-13-30(24,28)4;1-6-32-27(31)34-21-10-12-28(4)20(15-21)7-8-22-23(28)11-13-29(5)24(22)16-25-26(29)19(3)30(35-25)14-9-18(2)17-33-30/h18-25,28H,5-17H2,1-4H3,(H,32,33);18-26H,6-17H2,1-5H3/t18?,19?,20-,21-,22?,23?,24?,25+,28?,29+,30+,31-;18?,19?,20-,21+,22?,23?,24?,25+,26?,28+,29+,30-/m11/s1.
What are the key properties of ethyl [(4S,6R,7S,9S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] carbonate;4-oxo-4-[(4S,6R,7S,9S,13S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxybutanoic acid?
ethyl [(4S,6R,7S,9S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] carbonate;4-oxo-4-[(4S,6R,7S,9S,13S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxybutanoic acid has a molecular weight of 1005.43 g/mol, XLogP of 13.18, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [(4S,6R,7S,9S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] carbonate;4-oxo-4-[(4S,6R,7S,9S,13S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxybutanoic acid is sourced from PubChem (CID 158406391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).