5-oxo-5-[(1S,2S,3'S,4S,6R,7R,8R,9S,11S,12S,13S,15R,16S,18S)-7,11,16-trihydroxy-2',2',3',7,9,13-hexamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,5'-oxolane]-15-yl]oxypentanoate

C33H51O9- — CID 20833542

IUPAC5-oxo-5-[(1S,2S,3'S,4S,6R,7R,8R,9S,11S,12S,13S,15R,16S,18S)-7,11,16-trihydroxy-2',2',3',7,9,13-hexamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,5'-oxolane]-15-yl]oxypentanoate
SMILESC[C@H]1C[C@@]2(O[C@H]3C[C@H]4[C@@H]5CC[C@H]6C[C@H](O)[C@H](OC(=O)CCCC(=O)[O-])C[C@]6(C)[C@H]5[C@@H](O)C[C@]4(C)[C@H]3[C@@]2(C)O)OC1(C)C
InChIInChI=1S/C33H52O9/c1-17-14-33(42-29(17,2)3)32(6,39)28-23(41-33)13-20-19-11-10-18-12-21(34)24(40-26(38)9-7-8-25(36)37)16-30(18,4)27(19)22(35)15-31(20,28)5/h17-24,27-28,34-35,39H,7-16H2,1-6H3,(H,36,37)/p-1/t17-,18-,19-,20-,21-,22-,23-,24+,27+,28-,30-,31-,32+,33+/m0/s1
InChIKeyVHVPOWPLZYOWAX-RLQAJPSBSA-M
MW591.76 g/mol
LogP2.71
Rot. Bonds5

About 5-oxo-5-[(1S,2S,3'S,4S,6R,7R,8R,9S,11S,12S,13S,15R,16S,18S)-7,11,16-trihydroxy-2',2',3',7,9,13-hexamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,5'-oxolane]-15-yl]oxypentanoate

5-oxo-5-[(1S,2S,3'S,4S,6R,7R,8R,9S,11S,12S,13S,15R,16S,18S)-7,11,16-trihydroxy-2',2',3',7,9,13-hexamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,5'-oxolane]-15-yl]oxypentanoate (PubChem CID 20833542) has the molecular formula C33H51O9- and a molecular weight of 591.76 g/mol. Its IUPAC name is 5-oxo-5-[(1S,2S,3'S,4S,6R,7R,8R,9S,11S,12S,13S,15R,16S,18S)-7,11,16-trihydroxy-2',2',3',7,9,13-hexamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,5'-oxolane]-15-yl]oxypentanoate.

Molecular Properties

Compound Name5-oxo-5-[(1S,2S,3'S,4S,6R,7R,8R,9S,11S,12S,13S,15R,16S,18S)-7,11,16-trihydroxy-2',2',3',7,9,13-hexamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,5'-oxolane]-15-yl]oxypentanoate
PubChem CID20833542
Molecular FormulaC33H51O9-
Molecular Weight591.76 g/mol
Exact Mass591.35
IUPAC Name5-oxo-5-[(1S,2S,3'S,4S,6R,7R,8R,9S,11S,12S,13S,15R,16S,18S)-7,11,16-trihydroxy-2',2',3',7,9,13-hexamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,5'-oxolane]-15-yl]oxypentanoate
SMILESC[C@H]1C[C@@]2(O[C@H]3C[C@H]4[C@@H]5CC[C@H]6C[C@H](O)[C@H](OC(=O)CCCC(=O)[O-])C[C@]6(C)[C@H]5[C@@H](O)C[C@]4(C)[C@H]3[C@@]2(C)O)OC1(C)C
InChIInChI=1S/C33H52O9/c1-17-14-33(42-29(17,2)3)32(6,39)28-23(41-33)13-20-19-11-10-18-12-21(34)24(40-26(38)9-7-8-25(36)37)16-30(18,4)27(19)22(35)15-31(20,28)5/h17-24,27-28,34-35,39H,7-16H2,1-6H3,(H,36,37)/p-1/t17-,18-,19-,20-,21-,22-,23-,24+,27+,28-,30-,31-,32+,33+/m0/s1
InChIKeyVHVPOWPLZYOWAX-RLQAJPSBSA-M
XLogP2.71
TPSA145.58 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.76
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 5-oxo-5-[(1S,2S,3'S,4S,6R,7R,8R,9S,11S,12S,13S,15R,16S,18S)-7,11,16-trihydroxy-2',2',3',7,9,13-hexamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,5'-oxolane]-15-yl]oxypentanoate with MolForge

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Related Compounds

[(1S,2S,3'S,4S,6S,9S,11S,12S,13S,15R,16S,18S)-7,11,16-trihydroxy-2',2',3',7,9,13-hexamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,5'-oxolane]-15-yl] acetate
CID 137323291
(3'S,4S,6R,7R,8R,9S,11S,13S,15R,16S)-2',2',3',7,9,13-hexamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,5'-oxolane]-7,11,15,16-tetrol
CID 162926082
(1S,2S,3'R,4S,6S,7R,8R,9S,11S,12S,13S,16R,18S)-2',2',3',7,9,13-hexamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,5'-oxolane]-7,11,16-triol
CID 44518868
2',2',3',7,9,13-hexamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,5'-oxolane]-7,11,16-triol
CID 5205637
(1S,2S,4S,6S,7R,8R,9S,11S,12S,13S,16R,18S)-5',5',7,9,13-pentamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxolane]-7,11,16-triol
CID 44519036
(1S,2S,4S,6S,7R,8R,9S,11S,12S,13S,16R,18S)-2',2',7,9,13-pentamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,6'-oxane]-7,11,16-triol
CID 46887044
(1S,2S,3'S,4S,6S,8R,9S,11S,12S,13S,16R,18S)-11,16-dihydroxy-2',2',3',9,13-pentamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,5'-oxolane]-7-one
CID 90670670
(2S,3S,5S,8S,9S,10S,11S,13R,14S,17R)-2-ethoxy-10,13,17-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,11-diol
CID 121369446
(1S,2S,3'S,4S,6S,7R,8R,9S,12S,13R,16S)-2',2',3',7,9,13-hexamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,5'-oxolane]-7,16-diol
CID 54586888
[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,15R,16R,18S)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15-yl] acetate
CID 54581895
(1S,2R,4S,5'R,6R,7S,8R,9S,11R,12S,13S,15S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-11,15,16-triol
CID 163002597
(2S,3S,5S,8S,9S,10S,13R,14S,17R)-3-hydroxy-2-methoxy-10,13,17-trimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one;(2S,3S,5S,8S,9S,10S,13R,14S,17S)-3-hydroxy-2,10,13,17-tetramethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one;(2S,3S,5S,8S,9S,10S,11S,13R,14S,17R)-2-(2-methoxyethoxy)-10,13,17-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,11-diol;(2S,3S,5S,8S,9S,10S,11S,13R,14S,17S)-11-methoxy-2,10,13,17-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;(2R,3S,5S,8S,9S,10S,11S,13R,14S,17S)-11-methoxy-2,10,13,17-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;(2R,3S,5S,8S,9S,10S,11S,13R,14S,17R)-11-methoxy-2,10,13,17-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;(2S,3S,5S,8S,9S,10S,11S,13R,14S,17S)-10,13,17-trimethyl-2-propoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,11-diol
CID 159783624

Frequently Asked Questions

What is the IUPAC name of 5-oxo-5-[(1S,2S,3'S,4S,6R,7R,8R,9S,11S,12S,13S,15R,16S,18S)-7,11,16-trihydroxy-2',2',3',7,9,13-hexamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,5'-oxolane]-15-yl]oxypentanoate?
The IUPAC name of 5-oxo-5-[(1S,2S,3'S,4S,6R,7R,8R,9S,11S,12S,13S,15R,16S,18S)-7,11,16-trihydroxy-2',2',3',7,9,13-hexamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,5'-oxolane]-15-yl]oxypentanoate (CID 20833542) is 5-oxo-5-[(1S,2S,3'S,4S,6R,7R,8R,9S,11S,12S,13S,15R,16S,18S)-7,11,16-trihydroxy-2',2',3',7,9,13-hexamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,5'-oxolane]-15-yl]oxypentanoate.
What is the SMILES notation for 5-oxo-5-[(1S,2S,3'S,4S,6R,7R,8R,9S,11S,12S,13S,15R,16S,18S)-7,11,16-trihydroxy-2',2',3',7,9,13-hexamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,5'-oxolane]-15-yl]oxypentanoate?
The canonical SMILES for 5-oxo-5-[(1S,2S,3'S,4S,6R,7R,8R,9S,11S,12S,13S,15R,16S,18S)-7,11,16-trihydroxy-2',2',3',7,9,13-hexamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,5'-oxolane]-15-yl]oxypentanoate is C[C@H]1C[C@@]2(O[C@H]3C[C@H]4[C@@H]5CC[C@H]6C[C@H](O)[C@H](OC(=O)CCCC(=O)[O-])C[C@]6(C)[C@H]5[C@@H](O)C[C@]4(C)[C@H]3[C@@]2(C)O)OC1(C)C.
What is the InChIKey of 5-oxo-5-[(1S,2S,3'S,4S,6R,7R,8R,9S,11S,12S,13S,15R,16S,18S)-7,11,16-trihydroxy-2',2',3',7,9,13-hexamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,5'-oxolane]-15-yl]oxypentanoate?
The InChIKey is VHVPOWPLZYOWAX-RLQAJPSBSA-M. The full InChI is InChI=1S/C33H52O9/c1-17-14-33(42-29(17,2)3)32(6,39)28-23(41-33)13-20-19-11-10-18-12-21(34)24(40-26(38)9-7-8-25(36)37)16-30(18,4)27(19)22(35)15-31(20,28)5/h17-24,27-28,34-35,39H,7-16H2,1-6H3,(H,36,37)/p-1/t17-,18-,19-,20-,21-,22-,23-,24+,27+,28-,30-,31-,32+,33+/m0/s1.
What are the key properties of 5-oxo-5-[(1S,2S,3'S,4S,6R,7R,8R,9S,11S,12S,13S,15R,16S,18S)-7,11,16-trihydroxy-2',2',3',7,9,13-hexamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,5'-oxolane]-15-yl]oxypentanoate?
5-oxo-5-[(1S,2S,3'S,4S,6R,7R,8R,9S,11S,12S,13S,15R,16S,18S)-7,11,16-trihydroxy-2',2',3',7,9,13-hexamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,5'-oxolane]-15-yl]oxypentanoate has a molecular weight of 591.76 g/mol, XLogP of 2.71, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-5-[(1S,2S,3'S,4S,6R,7R,8R,9S,11S,12S,13S,15R,16S,18S)-7,11,16-trihydroxy-2',2',3',7,9,13-hexamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,5'-oxolane]-15-yl]oxypentanoate is sourced from PubChem (CID 20833542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).