[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(3S,8S,9R,10R,13S,14S,16R,17R)-16-acetyloxy-10,13-dimethyl-17-[(1S)-1-[(3S)-3-methyl-2,3,4,5-tetrahydropyridin-6-yl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methyl acetate

C43H63NO12 — CID 124511545

IUPAC[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(3S,8S,9R,10R,13S,14S,16R,17R)-16-acetyloxy-10,13-dimethyl-17-[(1S)-1-[(3S)-3-methyl-2,3,4,5-tetrahydropyridin-6-yl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](O[C@H]2CC[C@@]3(C)C(=CC[C@@H]4[C@H]3CC[C@]3(C)[C@@H]([C@H](C)C5=NC[C@@H](C)CC5)[C@H](OC(C)=O)C[C@@H]43)C2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C43H63NO12/c1-22-10-13-34(44-20-22)23(2)37-35(51-25(4)46)19-33-31-12-11-29-18-30(14-16-42(29,8)32(31)15-17-43(33,37)9)55-41-40(54-28(7)49)39(53-27(6)48)38(52-26(5)47)36(56-41)21-50-24(3)45/h11,22-23,30-33,35-41H,10,12-21H2,1-9H3/t22-,23+,30-,31+,32+,33-,35+,36+,37-,38+,39-,40+,41-,42-,43-/m0/s1
InChIKeyCBYKXGFDMMINEZ-WWYDQTPBSA-N
MW785.97 g/mol
LogP6.08
Rot. Bonds10

About [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(3S,8S,9R,10R,13S,14S,16R,17R)-16-acetyloxy-10,13-dimethyl-17-[(1S)-1-[(3S)-3-methyl-2,3,4,5-tetrahydropyridin-6-yl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(3S,8S,9R,10R,13S,14S,16R,17R)-16-acetyloxy-10,13-dimethyl-17-[(1S)-1-[(3S)-3-methyl-2,3,4,5-tetrahydropyridin-6-yl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methyl acetate (PubChem CID 124511545) has the molecular formula C43H63NO12 and a molecular weight of 785.97 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(3S,8S,9R,10R,13S,14S,16R,17R)-16-acetyloxy-10,13-dimethyl-17-[(1S)-1-[(3S)-3-methyl-2,3,4,5-tetrahydropyridin-6-yl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(3S,8S,9R,10R,13S,14S,16R,17R)-16-acetyloxy-10,13-dimethyl-17-[(1S)-1-[(3S)-3-methyl-2,3,4,5-tetrahydropyridin-6-yl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methyl acetate
PubChem CID124511545
Molecular FormulaC43H63NO12
Molecular Weight785.97 g/mol
Exact Mass785.44
IUPAC Name[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(3S,8S,9R,10R,13S,14S,16R,17R)-16-acetyloxy-10,13-dimethyl-17-[(1S)-1-[(3S)-3-methyl-2,3,4,5-tetrahydropyridin-6-yl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](O[C@H]2CC[C@@]3(C)C(=CC[C@@H]4[C@H]3CC[C@]3(C)[C@@H]([C@H](C)C5=NC[C@@H](C)CC5)[C@H](OC(C)=O)C[C@@H]43)C2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C43H63NO12/c1-22-10-13-34(44-20-22)23(2)37-35(51-25(4)46)19-33-31-12-11-29-18-30(14-16-42(29,8)32(31)15-17-43(33,37)9)55-41-40(54-28(7)49)39(53-27(6)48)38(52-26(5)47)36(56-41)21-50-24(3)45/h11,22-23,30-33,35-41H,10,12-21H2,1-9H3/t22-,23+,30-,31+,32+,33-,35+,36+,37-,38+,39-,40+,41-,42-,43-/m0/s1
InChIKeyCBYKXGFDMMINEZ-WWYDQTPBSA-N
XLogP6.08
TPSA162.32 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500785.97
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(3S,8S,9R,10R,13S,14S,16R,17R)-16-acetyloxy-10,13-dimethyl-17-[(1S)-1-[(3S)-3-methyl-2,3,4,5-tetrahydropyridin-6-yl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methyl acetate with MolForge

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Related Compounds

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(3S,8S,9S,10R,13S,14S,16R,17R)-16-acetyloxy-10,13-dimethyl-17-[(1S)-1-[(3S)-3-methyl-2,3,4,5-tetrahydropyridin-6-yl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methyl acetate
CID 124897892
[16-hydroxy-10,13-dimethyl-17-[1-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 539091
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methyl acetate
CID 70378924
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methyl acetate
CID 11093770
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(3S,8R,9S,10R,13R,14R,17S)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methyl acetate
CID 163091563
[(10R,13S,16R)-10,13-dimethyl-17-[(1S)-1-(3-methyl-4-oxo-3,5-dihydro-2H-pyridin-6-yl)ethyl]-3-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxy]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate
CID 23264055
[(3R,4R,6S)-3,4-diacetyloxy-6-[[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-5-hydroxyoxan-2-yl]methyl acetate
CID 140862383
[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-[(1S,2S,3'S,4S,4'R,5'S,6S,7S,8R,9S,12S,13R,16S)-3',4'-diacetyloxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 11194066
[(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methyl acetate
CID 10941573
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1R,3R,8S,9S,10R,13S,14S,16S,17R)-3-acetyloxy-17-[(2S,3S)-3-acetyloxy-6-methylheptan-2-yl]-10,13-dimethyl-16-[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl]oxy]oxan-2-yl]methyl acetate
CID 10374013
[(2R,3R,4S,5R,6R)-3-acetyloxy-4-[(2S,3R,4R,5S,6S)-3,4-diacetyloxy-6-methyl-5-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-6-[[(1S,2S,4S,8S,9S,12S,13R,16S)-7,9,13-trimethyl-6-[(3S)-3-methyl-4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl]oxy]oxan-2-yl]methyl acetate
CID 10887798
[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-(cyclopropylcarbamoylamino)-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-2-yl]methyl acetate
CID 71496990

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(3S,8S,9R,10R,13S,14S,16R,17R)-16-acetyloxy-10,13-dimethyl-17-[(1S)-1-[(3S)-3-methyl-2,3,4,5-tetrahydropyridin-6-yl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(3S,8S,9R,10R,13S,14S,16R,17R)-16-acetyloxy-10,13-dimethyl-17-[(1S)-1-[(3S)-3-methyl-2,3,4,5-tetrahydropyridin-6-yl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methyl acetate (CID 124511545) is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(3S,8S,9R,10R,13S,14S,16R,17R)-16-acetyloxy-10,13-dimethyl-17-[(1S)-1-[(3S)-3-methyl-2,3,4,5-tetrahydropyridin-6-yl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(3S,8S,9R,10R,13S,14S,16R,17R)-16-acetyloxy-10,13-dimethyl-17-[(1S)-1-[(3S)-3-methyl-2,3,4,5-tetrahydropyridin-6-yl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(3S,8S,9R,10R,13S,14S,16R,17R)-16-acetyloxy-10,13-dimethyl-17-[(1S)-1-[(3S)-3-methyl-2,3,4,5-tetrahydropyridin-6-yl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@H](O[C@H]2CC[C@@]3(C)C(=CC[C@@H]4[C@H]3CC[C@]3(C)[C@@H]([C@H](C)C5=NC[C@@H](C)CC5)[C@H](OC(C)=O)C[C@@H]43)C2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(3S,8S,9R,10R,13S,14S,16R,17R)-16-acetyloxy-10,13-dimethyl-17-[(1S)-1-[(3S)-3-methyl-2,3,4,5-tetrahydropyridin-6-yl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methyl acetate?
The InChIKey is CBYKXGFDMMINEZ-WWYDQTPBSA-N. The full InChI is InChI=1S/C43H63NO12/c1-22-10-13-34(44-20-22)23(2)37-35(51-25(4)46)19-33-31-12-11-29-18-30(14-16-42(29,8)32(31)15-17-43(33,37)9)55-41-40(54-28(7)49)39(53-27(6)48)38(52-26(5)47)36(56-41)21-50-24(3)45/h11,22-23,30-33,35-41H,10,12-21H2,1-9H3/t22-,23+,30-,31+,32+,33-,35+,36+,37-,38+,39-,40+,41-,42-,43-/m0/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(3S,8S,9R,10R,13S,14S,16R,17R)-16-acetyloxy-10,13-dimethyl-17-[(1S)-1-[(3S)-3-methyl-2,3,4,5-tetrahydropyridin-6-yl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(3S,8S,9R,10R,13S,14S,16R,17R)-16-acetyloxy-10,13-dimethyl-17-[(1S)-1-[(3S)-3-methyl-2,3,4,5-tetrahydropyridin-6-yl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methyl acetate has a molecular weight of 785.97 g/mol, XLogP of 6.08, 10 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(3S,8S,9R,10R,13S,14S,16R,17R)-16-acetyloxy-10,13-dimethyl-17-[(1S)-1-[(3S)-3-methyl-2,3,4,5-tetrahydropyridin-6-yl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 124511545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).