(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxo-6-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyhexanoic acid

C33H50O11 — CID 68960783

IUPAC(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxo-6-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyhexanoic acid
SMILESC[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](OC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)O)CC[C@]5(C)[C@H]4CC(=O)[C@]3(C)[C@H]1[C@@H]2C
InChIInChI=1S/C33H50O11/c1-15-7-10-33(42-14-15)16(2)24-22(44-33)12-21-19-6-5-17-11-18(8-9-31(17,3)20(19)13-23(34)32(21,24)4)43-30(41)28(38)26(36)25(35)27(37)29(39)40/h15-22,24-28,35-38H,5-14H2,1-4H3,(H,39,40)/t15-,16+,17+,18+,19-,20+,21+,22+,24+,25+,26+,27+,28-,31+,32-,33-/m1/s1
InChIKeyVDTDGOOFCIIWRF-PXOJUKSSSA-N
MW622.75 g/mol
LogP2.05
Rot. Bonds6

About (2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxo-6-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyhexanoic acid

(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxo-6-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyhexanoic acid (PubChem CID 68960783) has the molecular formula C33H50O11 and a molecular weight of 622.75 g/mol. Its IUPAC name is (2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxo-6-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyhexanoic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxo-6-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyhexanoic acid
PubChem CID68960783
Molecular FormulaC33H50O11
Molecular Weight622.75 g/mol
Exact Mass622.34
IUPAC Name(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxo-6-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyhexanoic acid
SMILESC[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](OC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)O)CC[C@]5(C)[C@H]4CC(=O)[C@]3(C)[C@H]1[C@@H]2C
InChIInChI=1S/C33H50O11/c1-15-7-10-33(42-14-15)16(2)24-22(44-33)12-21-19-6-5-17-11-18(8-9-31(17,3)20(19)13-23(34)32(21,24)4)43-30(41)28(38)26(36)25(35)27(37)29(39)40/h15-22,24-28,35-38H,5-14H2,1-4H3,(H,39,40)/t15-,16+,17+,18+,19-,20+,21+,22+,24+,25+,26+,27+,28-,31+,32-,33-/m1/s1
InChIKeyVDTDGOOFCIIWRF-PXOJUKSSSA-N
XLogP2.05
TPSA180.05 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.75
LogP ≤ 52.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze (2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxo-6-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyhexanoic acid with MolForge

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Related Compounds

[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] (2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate
CID 87636035
[(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
[(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
(5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl) benzoate
CID 5190301
[(6R,7S,9S,13S,18S)-5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] butanoate
CID 44667315
(1S,2R,4R,5'R,6R,7R,8S,9S,12R,13S,16S,18S)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one
CID 124933297
(1S,2R,4R,5'S,6S,7R,8S,9S,12R,13S,16S,18S)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one
CID 124933295
(5'R,7S,9S,13S,16S,18S)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one
CID 16728674
(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one
CID 152767105
[(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
[(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
(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethyl-16-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one
CID 162847489

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxo-6-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyhexanoic acid?
The IUPAC name of (2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxo-6-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyhexanoic acid (CID 68960783) is (2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxo-6-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyhexanoic acid.
What is the SMILES notation for (2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxo-6-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyhexanoic acid?
The canonical SMILES for (2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxo-6-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyhexanoic acid is C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](OC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)O)CC[C@]5(C)[C@H]4CC(=O)[C@]3(C)[C@H]1[C@@H]2C.
What is the InChIKey of (2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxo-6-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyhexanoic acid?
The InChIKey is VDTDGOOFCIIWRF-PXOJUKSSSA-N. The full InChI is InChI=1S/C33H50O11/c1-15-7-10-33(42-14-15)16(2)24-22(44-33)12-21-19-6-5-17-11-18(8-9-31(17,3)20(19)13-23(34)32(21,24)4)43-30(41)28(38)26(36)25(35)27(37)29(39)40/h15-22,24-28,35-38H,5-14H2,1-4H3,(H,39,40)/t15-,16+,17+,18+,19-,20+,21+,22+,24+,25+,26+,27+,28-,31+,32-,33-/m1/s1.
What are the key properties of (2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxo-6-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyhexanoic acid?
(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxo-6-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyhexanoic acid has a molecular weight of 622.75 g/mol, XLogP of 2.05, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxo-6-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyhexanoic acid is sourced from PubChem (CID 68960783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).