[(1R,2S,3R,4R,5'S,6R,7S,8R,9S,10S,12S,13S,16S)-2,3,10-trihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] acetate

C29H46O7 — CID 10864098

IUPAC[(1R,2S,3R,4R,5'S,6R,7S,8R,9S,10S,12S,13S,16S)-2,3,10-trihydroxy-5',7,9,13-tetramethylspiro[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(CC[C@@H]3[C@@H]2C[C@H](O)[C@]2(C)[C@@H]4[C@@H](O[C@]5(CC[C@H](C)CO5)[C@H]4C)[C@@H](O)[C@]32O)C1
InChIInChI=1S/C29H46O7/c1-15-8-11-28(34-14-15)16(2)23-24(36-28)25(32)29(33)20-7-6-18-12-19(35-17(3)30)9-10-26(18,4)21(20)13-22(31)27(23,29)5/h15-16,18-25,31-33H,6-14H2,1-5H3/t15-,16-,18?,19-,20+,21-,22-,23-,24+,25+,26-,27+,28+,29+/m0/s1
InChIKeyYEYOMWMXGFFUJZ-BMYNMMCPSA-N
MW506.68 g/mol
LogP3.42
Rot. Bonds1

About [(1R,2S,3R,4R,5'S,6R,7S,8R,9S,10S,12S,13S,16S)-2,3,10-trihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] acetate

[(1R,2S,3R,4R,5'S,6R,7S,8R,9S,10S,12S,13S,16S)-2,3,10-trihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] acetate (PubChem CID 10864098) has the molecular formula C29H46O7 and a molecular weight of 506.68 g/mol. Its IUPAC name is [(1R,2S,3R,4R,5'S,6R,7S,8R,9S,10S,12S,13S,16S)-2,3,10-trihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] acetate.

Molecular Properties

Compound Name[(1R,2S,3R,4R,5'S,6R,7S,8R,9S,10S,12S,13S,16S)-2,3,10-trihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] acetate
PubChem CID10864098
Molecular FormulaC29H46O7
Molecular Weight506.68 g/mol
Exact Mass506.32
IUPAC Name[(1R,2S,3R,4R,5'S,6R,7S,8R,9S,10S,12S,13S,16S)-2,3,10-trihydroxy-5',7,9,13-tetramethylspiro[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(CC[C@@H]3[C@@H]2C[C@H](O)[C@]2(C)[C@@H]4[C@@H](O[C@]5(CC[C@H](C)CO5)[C@H]4C)[C@@H](O)[C@]32O)C1
InChIInChI=1S/C29H46O7/c1-15-8-11-28(34-14-15)16(2)23-24(36-28)25(32)29(33)20-7-6-18-12-19(35-17(3)30)9-10-26(18,4)21(20)13-22(31)27(23,29)5/h15-16,18-25,31-33H,6-14H2,1-5H3/t15-,16-,18?,19-,20+,21-,22-,23-,24+,25+,26-,27+,28+,29+/m0/s1
InChIKeyYEYOMWMXGFFUJZ-BMYNMMCPSA-N
XLogP3.42
TPSA105.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.68
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [(1R,2S,3R,4R,5'S,6R,7S,8R,9S,10S,12S,13S,16S)-2,3,10-trihydroxy-5',7,9,13-tetramethylspiro[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

[(1R,4S,5'R,6R,7S,8R,9R,10S,12S,13S,16S,18S)-10-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-2-ene-6,2'-oxane]-16-yl] acetate
CID 11248461
[(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
[(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'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
[(1S,2R,4S,5'S,6R,7S,8R,9R,10S,12R,13S,16R,18S)-10-acetyloxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] acetate
CID 125030385
[(1R,2S,4S,5'R,6R,7S,8R,9S,10E,12S,13S,16S,18S)-10-hydroxyimino-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] acetate
CID 139050477
[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13S)-10-acetyloxy-5',7,9,13-tetramethyl-11-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] acetate
CID 163963944
[(1R,4S,5'R,6R,7S,8R,9R,12S,13S,16S,18S)-9-(hydroxymethyl)-5',7,13-trimethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-2-ene-6,2'-oxane]-16-yl] acetate
CID 101262413
[(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
[(2S,4S,5'R,6R,7S,8R,9R,12S,13S,16S,18S)-2,4-dihydroxy-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 58825196
[(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

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3R,4R,5'S,6R,7S,8R,9S,10S,12S,13S,16S)-2,3,10-trihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] acetate?
The IUPAC name of [(1R,2S,3R,4R,5'S,6R,7S,8R,9S,10S,12S,13S,16S)-2,3,10-trihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] acetate (CID 10864098) is [(1R,2S,3R,4R,5'S,6R,7S,8R,9S,10S,12S,13S,16S)-2,3,10-trihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] acetate.
What is the SMILES notation for [(1R,2S,3R,4R,5'S,6R,7S,8R,9S,10S,12S,13S,16S)-2,3,10-trihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] acetate?
The canonical SMILES for [(1R,2S,3R,4R,5'S,6R,7S,8R,9S,10S,12S,13S,16S)-2,3,10-trihydroxy-5',7,9,13-tetramethylspiro[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(CC[C@@H]3[C@@H]2C[C@H](O)[C@]2(C)[C@@H]4[C@@H](O[C@]5(CC[C@H](C)CO5)[C@H]4C)[C@@H](O)[C@]32O)C1.
What is the InChIKey of [(1R,2S,3R,4R,5'S,6R,7S,8R,9S,10S,12S,13S,16S)-2,3,10-trihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] acetate?
The InChIKey is YEYOMWMXGFFUJZ-BMYNMMCPSA-N. The full InChI is InChI=1S/C29H46O7/c1-15-8-11-28(34-14-15)16(2)23-24(36-28)25(32)29(33)20-7-6-18-12-19(35-17(3)30)9-10-26(18,4)21(20)13-22(31)27(23,29)5/h15-16,18-25,31-33H,6-14H2,1-5H3/t15-,16-,18?,19-,20+,21-,22-,23-,24+,25+,26-,27+,28+,29+/m0/s1.
What are the key properties of [(1R,2S,3R,4R,5'S,6R,7S,8R,9S,10S,12S,13S,16S)-2,3,10-trihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] acetate?
[(1R,2S,3R,4R,5'S,6R,7S,8R,9S,10S,12S,13S,16S)-2,3,10-trihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] acetate has a molecular weight of 506.68 g/mol, XLogP of 3.42, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3R,4R,5'S,6R,7S,8R,9S,10S,12S,13S,16S)-2,3,10-trihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] acetate is sourced from PubChem (CID 10864098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).