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

C33H51NO6 — CID 125113764

IUPAC[(3S,8S,9S,10R,13S,14R,16S,17S)-17-[(2R,6R)-7-acetamido-6-methyl-3-oxoheptan-2-yl]-16-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)NC[C@H](C)CCC(=O)[C@H](C)[C@@H]1[C@@H](OC(C)=O)C[C@@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C33H51NO6/c1-19(18-34-21(3)35)8-11-29(38)20(2)31-30(40-23(5)37)17-28-26-10-9-24-16-25(39-22(4)36)12-14-32(24,6)27(26)13-15-33(28,31)7/h9,19-20,25-28,30-31H,8,10-18H2,1-7H3,(H,34,35)/t19-,20+,25+,26-,27+,28-,30+,31-,32+,33+/m1/s1
InChIKeyGZONFALFKXDQAG-IIORDENQSA-N
MW557.77 g/mol
LogP5.80
Rot. Bonds9

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

[(3S,8S,9S,10R,13S,14R,16S,17S)-17-[(2R,6R)-7-acetamido-6-methyl-3-oxoheptan-2-yl]-16-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 125113764) has the molecular formula C33H51NO6 and a molecular weight of 557.77 g/mol. Its IUPAC name is [(3S,8S,9S,10R,13S,14R,16S,17S)-17-[(2R,6R)-7-acetamido-6-methyl-3-oxoheptan-2-yl]-16-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(3S,8S,9S,10R,13S,14R,16S,17S)-17-[(2R,6R)-7-acetamido-6-methyl-3-oxoheptan-2-yl]-16-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
PubChem CID125113764
Molecular FormulaC33H51NO6
Molecular Weight557.77 g/mol
Exact Mass557.37
IUPAC Name[(3S,8S,9S,10R,13S,14R,16S,17S)-17-[(2R,6R)-7-acetamido-6-methyl-3-oxoheptan-2-yl]-16-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)NC[C@H](C)CCC(=O)[C@H](C)[C@@H]1[C@@H](OC(C)=O)C[C@@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C33H51NO6/c1-19(18-34-21(3)35)8-11-29(38)20(2)31-30(40-23(5)37)17-28-26-10-9-24-16-25(39-22(4)36)12-14-32(24,6)27(26)13-15-33(28,31)7/h9,19-20,25-28,30-31H,8,10-18H2,1-7H3,(H,34,35)/t19-,20+,25+,26-,27+,28-,30+,31-,32+,33+/m1/s1
InChIKeyGZONFALFKXDQAG-IIORDENQSA-N
XLogP5.80
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.77
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

[(3S,9S,10R,13S,16S)-16-acetyloxy-17-[(2S,6R)-7-hydroxy-6-methyl-3-oxoheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 46865326
[(9S,13R)-6-(4-acetamido-3-methylbutyl)-6-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl] acetate
CID 10128495
[(1S,2S,4R,8S,9S,12S,13R,16S)-6-[(3S)-4-acetamido-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl] acetate
CID 99643440
[(1R,2R,4S,8R,9S,12R,13R,16S)-6-[(3R)-4-acetamido-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl] acetate
CID 124821252
[(1R,2S,4S,8R,9S,12R,13R,16S)-6-[(3R)-4-acetamido-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl] acetate
CID 51690027
[(3S,8S,9S,10R,13S,14S,16S,17R)-16-acetyloxy-17-[(1S)-1-[(2S,3S,5R)-3-hydroxy-5-methylpiperidin-2-yl]ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 10918313
[(3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 99572172
[(8S,9S,10R,13S,14S,17R)-16-hydroxy-10,13-dimethyl-17-[(2R)-6-methyl-7-(2-oxohydrazinyl)heptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 57367504
[(3S,8S,9S,10R,13S,14S,16E,17R)-17-[(2R,6R)-7-acetamido-6-methyl-3-oxoheptan-2-yl]-16-[(2,4-dinitrophenyl)hydrazinylidene]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 99649124
[(3S,8S,9S,10R,13S,14S,16E,17R)-17-[(2S,6R)-7-acetamido-6-methyl-3-oxoheptan-2-yl]-16-[(2,4-dinitrophenyl)hydrazinylidene]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 99649120
[(3R,8S,9S,10R,13S,14S,16R,17R)-17-acetyl-16-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 99572328
4-[2-[(3S,8R,9S,10R,13S,14R,17R)-17-[(2R,6R)-7-acetamido-6-methyl-3-oxoheptan-2-yl]-3-acetyloxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-ylidene]hydrazinyl]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide
CID 163154189

Frequently Asked Questions

What is the IUPAC name of [(3S,8S,9S,10R,13S,14R,16S,17S)-17-[(2R,6R)-7-acetamido-6-methyl-3-oxoheptan-2-yl]-16-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(3S,8S,9S,10R,13S,14R,16S,17S)-17-[(2R,6R)-7-acetamido-6-methyl-3-oxoheptan-2-yl]-16-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (CID 125113764) is [(3S,8S,9S,10R,13S,14R,16S,17S)-17-[(2R,6R)-7-acetamido-6-methyl-3-oxoheptan-2-yl]-16-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [(3S,8S,9S,10R,13S,14R,16S,17S)-17-[(2R,6R)-7-acetamido-6-methyl-3-oxoheptan-2-yl]-16-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(3S,8S,9S,10R,13S,14R,16S,17S)-17-[(2R,6R)-7-acetamido-6-methyl-3-oxoheptan-2-yl]-16-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is CC(=O)NC[C@H](C)CCC(=O)[C@H](C)[C@@H]1[C@@H](OC(C)=O)C[C@@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of [(3S,8S,9S,10R,13S,14R,16S,17S)-17-[(2R,6R)-7-acetamido-6-methyl-3-oxoheptan-2-yl]-16-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is GZONFALFKXDQAG-IIORDENQSA-N. The full InChI is InChI=1S/C33H51NO6/c1-19(18-34-21(3)35)8-11-29(38)20(2)31-30(40-23(5)37)17-28-26-10-9-24-16-25(39-22(4)36)12-14-32(24,6)27(26)13-15-33(28,31)7/h9,19-20,25-28,30-31H,8,10-18H2,1-7H3,(H,34,35)/t19-,20+,25+,26-,27+,28-,30+,31-,32+,33+/m1/s1.
What are the key properties of [(3S,8S,9S,10R,13S,14R,16S,17S)-17-[(2R,6R)-7-acetamido-6-methyl-3-oxoheptan-2-yl]-16-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
[(3S,8S,9S,10R,13S,14R,16S,17S)-17-[(2R,6R)-7-acetamido-6-methyl-3-oxoheptan-2-yl]-16-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 557.77 g/mol, XLogP of 5.80, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,8S,9S,10R,13S,14R,16S,17S)-17-[(2R,6R)-7-acetamido-6-methyl-3-oxoheptan-2-yl]-16-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 125113764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).