(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

C27H38O7 — CID 155559831

IUPAC(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
SMILESC[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@H]4C5=CC(=O)[C@@H]6[C@@H](C)OC(=O)[C@]56CC[C@@H]43)C2)C[C@H](O)[C@@H]1O
InChIInChI=1S/C27H38O7/c1-13-23-20(28)11-19-17-5-4-15-10-16(34-22-12-21(29)24(30)14(2)32-22)6-8-26(15,3)18(17)7-9-27(19,23)25(31)33-13/h11,13-18,21-24,29-30H,4-10,12H2,1-3H3/t13-,14-,15+,16+,17-,18+,21+,22+,23+,24-,26+,27-/m1/s1
InChIKeyDVFBTGFUSFIWTK-NHOVSGIBSA-N
MW474.59 g/mol
LogP2.91
Rot. Bonds2

About (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

(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 (PubChem CID 155559831) has the molecular formula C27H38O7 and a molecular weight of 474.59 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID155559831
Molecular FormulaC27H38O7
Molecular Weight474.59 g/mol
Exact Mass474.26
IUPAC Name(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
SMILESC[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@H]4C5=CC(=O)[C@@H]6[C@@H](C)OC(=O)[C@]56CC[C@@H]43)C2)C[C@H](O)[C@@H]1O
InChIInChI=1S/C27H38O7/c1-13-23-20(28)11-19-17-5-4-15-10-16(34-22-12-21(29)24(30)14(2)32-22)6-8-26(15,3)18(17)7-9-27(19,23)25(31)33-13/h11,13-18,21-24,29-30H,4-10,12H2,1-3H3/t13-,14-,15+,16+,17-,18+,21+,22+,23+,24-,26+,27-/m1/s1
InChIKeyDVFBTGFUSFIWTK-NHOVSGIBSA-N
XLogP2.91
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.59
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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)-4,5-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 with MolForge

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Related Compounds

(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
3-[(3S,5S,8S,9R,10S,13R,14S,16R,17S)-3-[(2S,4R,5R,6R)-5-[(2R,4R,5R,6R)-5-[(2S,4S,5R,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-14,16-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 124917928
3-[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-3-[(2R,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2R,4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-14,16-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 124898301
3-[(10S,13R)-3-[5-[5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-14,16-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 44661593
(2R,3S,4S,6S)-6-[[(3R,5S,10S,13R,14R,17S)-14-amino-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-methyloxane-3,4-diol
CID 67873180
3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-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 13084076
3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5-[(2S,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-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 11968425
3-[3-[4,5-bis[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl]oxy-14,16-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 163058446
3-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3-[(2R,4R,5S)-4,5-dihydroxy-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 71316107
3-[(17S)-3-[(2R,4S,6R)-5-[(4S,6R)-5-[(4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-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 44659596
3-[(3S,5S,8S,9R,10S,12R,13S,14S,17S)-3-[(2S,4R,5R,6R)-5-[(2R,4R,5R,6R)-5-[(2S,4R,5R,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-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 124902044
3-[3-[5-[5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-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 3062

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@H]4C5=CC(=O)[C@@H]6[C@@H](C)OC(=O)[C@]56CC[C@@H]43)C2)C[C@H](O)[C@@H]1O.
What is the InChIKey of (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?
The InChIKey is DVFBTGFUSFIWTK-NHOVSGIBSA-N. The full InChI is InChI=1S/C27H38O7/c1-13-23-20(28)11-19-17-5-4-15-10-16(34-22-12-21(29)24(30)14(2)32-22)6-8-26(15,3)18(17)7-9-27(19,23)25(31)33-13/h11,13-18,21-24,29-30H,4-10,12H2,1-3H3/t13-,14-,15+,16+,17-,18+,21+,22+,23+,24-,26+,27-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 474.59 g/mol, XLogP of 2.91, 2 rotatable bonds, 2 hydrogen bond donors, and 7 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)-4,5-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 is sourced from PubChem (CID 155559831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).