[(1S,2S,4R,5'R,6S,7S,8R,9S,12S,13R,16S,18R)-18-hydroxy-5',7,9,13-tetramethyl-19-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] acetate

C29H44O6 — CID 99732900

IUPAC[(1S,2S,4R,5'R,6S,7S,8R,9S,12S,13R,16S,18R)-18-hydroxy-5',7,9,13-tetramethyl-19-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H]5[C@@H](C[C@H]4[C@@H]3CC(=O)[C@@]2(O)C1)O[C@@]1(CC[C@@H](C)CO1)[C@H]5C
InChIInChI=1S/C29H44O6/c1-16-6-11-29(33-15-16)17(2)25-23(35-29)13-22-20-12-24(31)28(32)14-19(34-18(3)30)7-10-27(28,5)21(20)8-9-26(22,25)4/h16-17,19-23,25,32H,6-15H2,1-5H3/t16-,17+,19+,20-,21+,22+,23-,25+,26+,27-,28+,29+/m1/s1
InChIKeyQQQWWULPCZSUFF-IKLWTKQXSA-N
MW488.67 g/mol
LogP4.66
Rot. Bonds1

About [(1S,2S,4R,5'R,6S,7S,8R,9S,12S,13R,16S,18R)-18-hydroxy-5',7,9,13-tetramethyl-19-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] acetate

[(1S,2S,4R,5'R,6S,7S,8R,9S,12S,13R,16S,18R)-18-hydroxy-5',7,9,13-tetramethyl-19-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] acetate (PubChem CID 99732900) has the molecular formula C29H44O6 and a molecular weight of 488.67 g/mol. Its IUPAC name is [(1S,2S,4R,5'R,6S,7S,8R,9S,12S,13R,16S,18R)-18-hydroxy-5',7,9,13-tetramethyl-19-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] acetate.

Molecular Properties

Compound Name[(1S,2S,4R,5'R,6S,7S,8R,9S,12S,13R,16S,18R)-18-hydroxy-5',7,9,13-tetramethyl-19-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] acetate
PubChem CID99732900
Molecular FormulaC29H44O6
Molecular Weight488.67 g/mol
Exact Mass488.31
IUPAC Name[(1S,2S,4R,5'R,6S,7S,8R,9S,12S,13R,16S,18R)-18-hydroxy-5',7,9,13-tetramethyl-19-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H]5[C@@H](C[C@H]4[C@@H]3CC(=O)[C@@]2(O)C1)O[C@@]1(CC[C@@H](C)CO1)[C@H]5C
InChIInChI=1S/C29H44O6/c1-16-6-11-29(33-15-16)17(2)25-23(35-29)13-22-20-12-24(31)28(32)14-19(34-18(3)30)7-10-27(28,5)21(20)8-9-26(22,25)4/h16-17,19-23,25,32H,6-15H2,1-5H3/t16-,17+,19+,20-,21+,22+,23-,25+,26+,27-,28+,29+/m1/s1
InChIKeyQQQWWULPCZSUFF-IKLWTKQXSA-N
XLogP4.66
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.67
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(1S,2S,4R,5'R,6S,7S,8R,9S,12S,13R,16S,18R)-18-hydroxy-5',7,9,13-tetramethyl-19-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] acetate with MolForge

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Related Compounds

[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S,18R)-18-bromo-5',7,9,13-tetramethyl-19-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] acetate
CID 11497666
[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,15R,16R,18R)-16-acetyloxy-18-hydroxy-5',7,9,13-tetramethyl-19-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15-yl] acetate
CID 95371635
[(1R,2R,4R,5'S,6R,7R,8S,9S,12R,13R,16S,18R,19S)-19-acetyloxy-18-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] acetate
CID 125033307
(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,15S,16R,18S)-16-amino-15,18-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-one
CID 11641201
[(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,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,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
[(1S,2S,4R,5'R,6S,7R,8S,9S,12S,13R,16R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl] acetate
CID 163088482
[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S)-5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] acetate
CID 100966056
[(18R)-20-bromo-18-hydroxy-4',7,9,13-tetramethyl-19-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,1'-cyclohexane]-16-yl] acetate
CID 161482955
(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13R,15S,16R,18R)-15,16-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-one
CID 70298790
(11-acetyloxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl) acetate
CID 539633

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4R,5'R,6S,7S,8R,9S,12S,13R,16S,18R)-18-hydroxy-5',7,9,13-tetramethyl-19-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] acetate?
The IUPAC name of [(1S,2S,4R,5'R,6S,7S,8R,9S,12S,13R,16S,18R)-18-hydroxy-5',7,9,13-tetramethyl-19-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] acetate (CID 99732900) is [(1S,2S,4R,5'R,6S,7S,8R,9S,12S,13R,16S,18R)-18-hydroxy-5',7,9,13-tetramethyl-19-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] acetate.
What is the SMILES notation for [(1S,2S,4R,5'R,6S,7S,8R,9S,12S,13R,16S,18R)-18-hydroxy-5',7,9,13-tetramethyl-19-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] acetate?
The canonical SMILES for [(1S,2S,4R,5'R,6S,7S,8R,9S,12S,13R,16S,18R)-18-hydroxy-5',7,9,13-tetramethyl-19-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] acetate is CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H]5[C@@H](C[C@H]4[C@@H]3CC(=O)[C@@]2(O)C1)O[C@@]1(CC[C@@H](C)CO1)[C@H]5C.
What is the InChIKey of [(1S,2S,4R,5'R,6S,7S,8R,9S,12S,13R,16S,18R)-18-hydroxy-5',7,9,13-tetramethyl-19-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] acetate?
The InChIKey is QQQWWULPCZSUFF-IKLWTKQXSA-N. The full InChI is InChI=1S/C29H44O6/c1-16-6-11-29(33-15-16)17(2)25-23(35-29)13-22-20-12-24(31)28(32)14-19(34-18(3)30)7-10-27(28,5)21(20)8-9-26(22,25)4/h16-17,19-23,25,32H,6-15H2,1-5H3/t16-,17+,19+,20-,21+,22+,23-,25+,26+,27-,28+,29+/m1/s1.
What are the key properties of [(1S,2S,4R,5'R,6S,7S,8R,9S,12S,13R,16S,18R)-18-hydroxy-5',7,9,13-tetramethyl-19-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] acetate?
[(1S,2S,4R,5'R,6S,7S,8R,9S,12S,13R,16S,18R)-18-hydroxy-5',7,9,13-tetramethyl-19-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] acetate has a molecular weight of 488.67 g/mol, XLogP of 4.66, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4R,5'R,6S,7S,8R,9S,12S,13R,16S,18R)-18-hydroxy-5',7,9,13-tetramethyl-19-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] acetate is sourced from PubChem (CID 99732900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).