(1R,5S,6R,9S,12S,13S,16S,18S)-16-[(2R,4S,5S,6R)-4-hydroxy-5-[(2R,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-2-ene-4,8-dione

C34H50O10 — CID 155536178

IUPAC(1R,5S,6R,9S,12S,13S,16S,18S)-16-[(2R,4S,5S,6R)-4-hydroxy-5-[(2R,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-2-ene-4,8-dione
SMILESCO[C@H]1C[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@H]5C6=CC(=O)[C@@H]7[C@@H](C)OC(=O)[C@]67CC[C@@H]54)C3)O[C@@H]2C)O[C@H](C)[C@H]1O
InChIInChI=1S/C34H50O10/c1-16-29-24(35)13-23-21-7-6-19-12-20(8-10-33(19,4)22(21)9-11-34(23,29)32(38)42-16)43-27-14-25(36)31(18(3)41-27)44-28-15-26(39-5)30(37)17(2)40-28/h13,16-22,25-31,36-37H,6-12,14-15H2,1-5H3/t16-,17-,18-,19+,20+,21-,22+,25+,26+,27+,28-,29+,30-,31-,33+,34-/m1/s1
InChIKeyLVORGVNOLXDACQ-HLOULXQJSA-N
MW618.76 g/mol
LogP3.45
Rot. Bonds5

About (1R,5S,6R,9S,12S,13S,16S,18S)-16-[(2R,4S,5S,6R)-4-hydroxy-5-[(2R,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-2-ene-4,8-dione

(1R,5S,6R,9S,12S,13S,16S,18S)-16-[(2R,4S,5S,6R)-4-hydroxy-5-[(2R,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-2-ene-4,8-dione (PubChem CID 155536178) has the molecular formula C34H50O10 and a molecular weight of 618.76 g/mol. Its IUPAC name is (1R,5S,6R,9S,12S,13S,16S,18S)-16-[(2R,4S,5S,6R)-4-hydroxy-5-[(2R,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-2-ene-4,8-dione.

Molecular Properties

Compound Name(1R,5S,6R,9S,12S,13S,16S,18S)-16-[(2R,4S,5S,6R)-4-hydroxy-5-[(2R,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-2-ene-4,8-dione
PubChem CID155536178
Molecular FormulaC34H50O10
Molecular Weight618.76 g/mol
Exact Mass618.34
IUPAC Name(1R,5S,6R,9S,12S,13S,16S,18S)-16-[(2R,4S,5S,6R)-4-hydroxy-5-[(2R,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-2-ene-4,8-dione
SMILESCO[C@H]1C[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@H]5C6=CC(=O)[C@@H]7[C@@H](C)OC(=O)[C@]67CC[C@@H]54)C3)O[C@@H]2C)O[C@H](C)[C@H]1O
InChIInChI=1S/C34H50O10/c1-16-29-24(35)13-23-21-7-6-19-12-20(8-10-33(19,4)22(21)9-11-34(23,29)32(38)42-16)43-27-14-25(36)31(18(3)41-27)44-28-15-26(39-5)30(37)17(2)40-28/h13,16-22,25-31,36-37H,6-12,14-15H2,1-5H3/t16-,17-,18-,19+,20+,21-,22+,25+,26+,27+,28-,29+,30-,31-,33+,34-/m1/s1
InChIKeyLVORGVNOLXDACQ-HLOULXQJSA-N
XLogP3.45
TPSA129.98 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.76
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'saponine_derivative', 'substructure': 'N/A'}

Analyze (1R,5S,6R,9S,12S,13S,16S,18S)-16-[(2R,4S,5S,6R)-4-hydroxy-5-[(2R,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-2-ene-4,8-dione with MolForge

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Related Compounds

(1R,5S,6R,9S,12S,13S,16S,18S)-16-[(2R,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-2-ene-4,8-dione
CID 155559831
3-[(3S,5R)-14-hydroxy-3-[(2R,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 23304696
3-[(3S,5S,8S,9R,10S,13R,14S,17S)-14-hydroxy-3-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 124936381
3-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-3-[(2R,4S,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 16756311
[(3S,5R,10S,13R,14S,16S,17R)-14-hydroxy-3-[(2R,4S,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate
CID 23304544
[(3S,5R,8R,9S,10S,13R,14S,16S)-14-hydroxy-3-[(2R,4R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate
CID 174255912
3-[3-[5-[5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-12,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 23277756
(1S,4S,6S,9S,10R,12R,13S,17R,18S)-6-[(2R,4R,5S,6R)-4-hydroxy-5-[(2S,4S,5S,6R)-4-hydroxy-5-[(2S,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-9,13,18-trimethyl-19,20-dioxapentacyclo[10.7.1.01,10.04,9.013,17]icosan-14-one
CID 102167024
[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-14-hydroxy-3-[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] 3-methylbutanoate
CID 102093778
3-[(3S,5R,8R,9S,10S,11R,13R,14S,17R)-11,14-dihydroxy-3-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 6325116
13,18-dihydroxy-7-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-10,14-dimethyl-15-(5-oxo-2H-furan-3-yl)-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadecan-12-one
CID 5154077
3-[(3S,8R,9S,10S,11R,13R,14S,17R)-11,14-dihydroxy-3-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 145453478

Frequently Asked Questions

What is the IUPAC name of (1R,5S,6R,9S,12S,13S,16S,18S)-16-[(2R,4S,5S,6R)-4-hydroxy-5-[(2R,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-2-ene-4,8-dione?
The IUPAC name of (1R,5S,6R,9S,12S,13S,16S,18S)-16-[(2R,4S,5S,6R)-4-hydroxy-5-[(2R,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-2-ene-4,8-dione (CID 155536178) is (1R,5S,6R,9S,12S,13S,16S,18S)-16-[(2R,4S,5S,6R)-4-hydroxy-5-[(2R,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-2-ene-4,8-dione.
What is the SMILES notation for (1R,5S,6R,9S,12S,13S,16S,18S)-16-[(2R,4S,5S,6R)-4-hydroxy-5-[(2R,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-2-ene-4,8-dione?
The canonical SMILES for (1R,5S,6R,9S,12S,13S,16S,18S)-16-[(2R,4S,5S,6R)-4-hydroxy-5-[(2R,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-2-ene-4,8-dione is CO[C@H]1C[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@H]5C6=CC(=O)[C@@H]7[C@@H](C)OC(=O)[C@]67CC[C@@H]54)C3)O[C@@H]2C)O[C@H](C)[C@H]1O.
What is the InChIKey of (1R,5S,6R,9S,12S,13S,16S,18S)-16-[(2R,4S,5S,6R)-4-hydroxy-5-[(2R,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-2-ene-4,8-dione?
The InChIKey is LVORGVNOLXDACQ-HLOULXQJSA-N. The full InChI is InChI=1S/C34H50O10/c1-16-29-24(35)13-23-21-7-6-19-12-20(8-10-33(19,4)22(21)9-11-34(23,29)32(38)42-16)43-27-14-25(36)31(18(3)41-27)44-28-15-26(39-5)30(37)17(2)40-28/h13,16-22,25-31,36-37H,6-12,14-15H2,1-5H3/t16-,17-,18-,19+,20+,21-,22+,25+,26+,27+,28-,29+,30-,31-,33+,34-/m1/s1.
What are the key properties of (1R,5S,6R,9S,12S,13S,16S,18S)-16-[(2R,4S,5S,6R)-4-hydroxy-5-[(2R,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-2-ene-4,8-dione?
(1R,5S,6R,9S,12S,13S,16S,18S)-16-[(2R,4S,5S,6R)-4-hydroxy-5-[(2R,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-2-ene-4,8-dione has a molecular weight of 618.76 g/mol, XLogP of 3.45, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,6R,9S,12S,13S,16S,18S)-16-[(2R,4S,5S,6R)-4-hydroxy-5-[(2R,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-2-ene-4,8-dione is sourced from PubChem (CID 155536178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).