(1R,2S,6R,9S,10R,11S,14S,15S,18S,20S,23R,24S)-6,10,23-trimethyl-20-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one

C33H53NO7 — CID 56955257

IUPAC(1R,2S,6R,9S,10R,11S,14S,15S,18S,20S,23R,24S)-6,10,23-trimethyl-20-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one
SMILESC[C@@H]1CC[C@H]2[C@H](C)[C@H]3CC[C@@H]4[C@@H](C[C@H]5[C@H]4CC(=O)[C@H]4C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@@]45C)[C@@H]3CN2C1
InChIInChI=1S/C33H53NO7/c1-16-4-7-26-17(2)19-5-6-20-21(23(19)14-34(26)13-16)11-24-22(20)12-27(36)25-10-18(8-9-33(24,25)3)40-32-31(39)30(38)29(37)28(15-35)41-32/h16-26,28-32,35,37-39H,4-15H2,1-3H3/t16-,17-,18+,19-,20-,21-,22+,23-,24+,25-,26+,28-,29-,30+,31-,32-,33-/m1/s1
InChIKeyBSSXNTZKMOAXRA-LMQJZLJXSA-N
MW575.79 g/mol
LogP2.60
Rot. Bonds3

About (1R,2S,6R,9S,10R,11S,14S,15S,18S,20S,23R,24S)-6,10,23-trimethyl-20-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one

(1R,2S,6R,9S,10R,11S,14S,15S,18S,20S,23R,24S)-6,10,23-trimethyl-20-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one (PubChem CID 56955257) has the molecular formula C33H53NO7 and a molecular weight of 575.79 g/mol. Its IUPAC name is (1R,2S,6R,9S,10R,11S,14S,15S,18S,20S,23R,24S)-6,10,23-trimethyl-20-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one.

Molecular Properties

Compound Name(1R,2S,6R,9S,10R,11S,14S,15S,18S,20S,23R,24S)-6,10,23-trimethyl-20-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one
PubChem CID56955257
Molecular FormulaC33H53NO7
Molecular Weight575.79 g/mol
Exact Mass575.38
IUPAC Name(1R,2S,6R,9S,10R,11S,14S,15S,18S,20S,23R,24S)-6,10,23-trimethyl-20-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one
SMILESC[C@@H]1CC[C@H]2[C@H](C)[C@H]3CC[C@@H]4[C@@H](C[C@H]5[C@H]4CC(=O)[C@H]4C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@@]45C)[C@@H]3CN2C1
InChIInChI=1S/C33H53NO7/c1-16-4-7-26-17(2)19-5-6-20-21(23(19)14-34(26)13-16)11-24-22(20)12-27(36)25-10-18(8-9-33(24,25)3)40-32-31(39)30(38)29(37)28(15-35)41-32/h16-26,28-32,35,37-39H,4-15H2,1-3H3/t16-,17-,18+,19-,20-,21-,22+,23-,24+,25-,26+,28-,29-,30+,31-,32-,33-/m1/s1
InChIKeyBSSXNTZKMOAXRA-LMQJZLJXSA-N
XLogP2.60
TPSA119.69 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.79
LogP ≤ 52.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1R,2S,6R,9S,10R,11S,14S,15S,18S,20S,23R,24S)-6,10,23-trimethyl-20-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one with MolForge

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Related Compounds

(1R,2R,6S,9S,10S,11R,14S,15R,18S,20R,23R,24S)-10-hydroxy-6,10,23-trimethyl-20-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one
CID 124605114
(1R,2S,6R,9S,10S,11S,14S,15S,18S,20R,23R,24S)-10-hydroxy-6,10,23-trimethyl-20-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one
CID 124894171
(1R,2S,6R,9S,10S,11S,14S,15S,18S,20S,23R,24S)-10-hydroxy-6,10,23-trimethyl-20-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one
CID 124894175
(1R,2R,6S,9S,10S,11R,14S,15R,18S,20R,23R,24S)-10-hydroxy-6,10,23-trimethyl-20-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one
CID 124745087
(1R,2S,6R,9S,10R,11R,14S,15S,18S,20S,23R,24R)-20-hydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one
CID 162943675
(1R,6R,9S,14S)-20-[[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methoxy]-6,23-dimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one
CID 144854099
(3S,5S,8S,9S,10R,13R,14S,16S)-16-[(1S)-1-[(2R,5S)-1,5-dimethylpiperidin-2-yl]ethyl]-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 163041113
[3-(2-acetyloxypropan-2-yl)-6-[10,13-dimethyl-6,16-dioxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxyheptan-2-yl] acetate
CID 14608431
[6-[10,13-dimethyl-6,16-dioxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-3-(2-hydroxypropan-2-yl)heptan-2-yl] acetate
CID 14608429
(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[1-(3-methyl-3,4-dihydro-2H-pyrrol-5-yl)-1-oxopropan-2-yl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 101427411
6,20-dihydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one
CID 78173777
[(2S,3S,6S)-6-[(3S,5S,8R,9S,10R,13S,14S,17S)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-6,16-dioxo-2,3,4,5,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-3-(2-hydroxypropan-2-yl)heptan-2-yl] acetate
CID 163047645

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,9S,10R,11S,14S,15S,18S,20S,23R,24S)-6,10,23-trimethyl-20-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one?
The IUPAC name of (1R,2S,6R,9S,10R,11S,14S,15S,18S,20S,23R,24S)-6,10,23-trimethyl-20-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one (CID 56955257) is (1R,2S,6R,9S,10R,11S,14S,15S,18S,20S,23R,24S)-6,10,23-trimethyl-20-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one.
What is the SMILES notation for (1R,2S,6R,9S,10R,11S,14S,15S,18S,20S,23R,24S)-6,10,23-trimethyl-20-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one?
The canonical SMILES for (1R,2S,6R,9S,10R,11S,14S,15S,18S,20S,23R,24S)-6,10,23-trimethyl-20-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one is C[C@@H]1CC[C@H]2[C@H](C)[C@H]3CC[C@@H]4[C@@H](C[C@H]5[C@H]4CC(=O)[C@H]4C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@@]45C)[C@@H]3CN2C1.
What is the InChIKey of (1R,2S,6R,9S,10R,11S,14S,15S,18S,20S,23R,24S)-6,10,23-trimethyl-20-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one?
The InChIKey is BSSXNTZKMOAXRA-LMQJZLJXSA-N. The full InChI is InChI=1S/C33H53NO7/c1-16-4-7-26-17(2)19-5-6-20-21(23(19)14-34(26)13-16)11-24-22(20)12-27(36)25-10-18(8-9-33(24,25)3)40-32-31(39)30(38)29(37)28(15-35)41-32/h16-26,28-32,35,37-39H,4-15H2,1-3H3/t16-,17-,18+,19-,20-,21-,22+,23-,24+,25-,26+,28-,29-,30+,31-,32-,33-/m1/s1.
What are the key properties of (1R,2S,6R,9S,10R,11S,14S,15S,18S,20S,23R,24S)-6,10,23-trimethyl-20-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one?
(1R,2S,6R,9S,10R,11S,14S,15S,18S,20S,23R,24S)-6,10,23-trimethyl-20-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one has a molecular weight of 575.79 g/mol, XLogP of 2.60, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,9S,10R,11S,14S,15S,18S,20S,23R,24S)-6,10,23-trimethyl-20-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one is sourced from PubChem (CID 56955257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).