[(1S,2S,4R,6S,8S,11S,12S,15S,16S,18S)-15-acetyl-2,16-dimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-18-yl] 2-[butyl(methyl)amino]acetate

C28H45NO4 — CID 86736866

IUPAC[(1S,2S,4R,6S,8S,11S,12S,15S,16S,18S)-15-acetyl-2,16-dimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-18-yl] 2-[butyl(methyl)amino]acetate
SMILESCCCCN(C)CC(=O)O[C@H]1C[C@]2(C)[C@@H](C(C)=O)CC[C@H]2[C@@H]2CC[C@H]3C[C@@H]4O[C@@H]4C[C@]3(C)[C@H]21
InChIInChI=1S/C28H45NO4/c1-6-7-12-29(5)16-25(31)33-24-15-28(4)20(17(2)30)10-11-21(28)19-9-8-18-13-22-23(32-22)14-27(18,3)26(19)24/h18-24,26H,6-16H2,1-5H3/t18-,19-,20+,21-,22-,23+,24-,26+,27-,28+/m0/s1
InChIKeyXJZHNSKOVRRIEC-VDZJVRGVSA-N
MW459.67 g/mol
LogP4.87
Rot. Bonds7

About [(1S,2S,4R,6S,8S,11S,12S,15S,16S,18S)-15-acetyl-2,16-dimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-18-yl] 2-[butyl(methyl)amino]acetate

[(1S,2S,4R,6S,8S,11S,12S,15S,16S,18S)-15-acetyl-2,16-dimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-18-yl] 2-[butyl(methyl)amino]acetate (PubChem CID 86736866) has the molecular formula C28H45NO4 and a molecular weight of 459.67 g/mol. Its IUPAC name is [(1S,2S,4R,6S,8S,11S,12S,15S,16S,18S)-15-acetyl-2,16-dimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-18-yl] 2-[butyl(methyl)amino]acetate.

Molecular Properties

Compound Name[(1S,2S,4R,6S,8S,11S,12S,15S,16S,18S)-15-acetyl-2,16-dimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-18-yl] 2-[butyl(methyl)amino]acetate
PubChem CID86736866
Molecular FormulaC28H45NO4
Molecular Weight459.67 g/mol
Exact Mass459.33
IUPAC Name[(1S,2S,4R,6S,8S,11S,12S,15S,16S,18S)-15-acetyl-2,16-dimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-18-yl] 2-[butyl(methyl)amino]acetate
SMILESCCCCN(C)CC(=O)O[C@H]1C[C@]2(C)[C@@H](C(C)=O)CC[C@H]2[C@@H]2CC[C@H]3C[C@@H]4O[C@@H]4C[C@]3(C)[C@H]21
InChIInChI=1S/C28H45NO4/c1-6-7-12-29(5)16-25(31)33-24-15-28(4)20(17(2)30)10-11-21(28)19-9-8-18-13-22-23(32-22)14-27(18,3)26(19)24/h18-24,26H,6-16H2,1-5H3/t18-,19-,20+,21-,22-,23+,24-,26+,27-,28+/m0/s1
InChIKeyXJZHNSKOVRRIEC-VDZJVRGVSA-N
XLogP4.87
TPSA59.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.67
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1S,2S,4R,6S,8S,11S,12S,15S,16S,18S)-15-acetyl-2,16-dimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-18-yl] 2-[butyl(methyl)amino]acetate with MolForge

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Related Compounds

[(1S,2S,11S,12S,15S,16S)-15-acetyl-2,16-dimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-18-yl] 2-[butyl(methyl)amino]acetate
CID 88778270
[(3R,5S,8S,9S,10S,11S,13S,14S,17S)-17-acetyl-3-formyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-yl] 2-(dipropylamino)acetate
CID 86736868
[(8S,9S,10S,13S,14S,17S)-17-acetyl-2-ethoxy-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-yl] 2-(diethylamino)acetate
CID 70585599
[(3R,5S,8S,9S,10S,11S,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-yl] 2-(dipropylamino)acetate;pentanedioic acid
CID 70586739
[(3R,5S,8S,9S,10S,11S,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-yl] 2-iodoacetate
CID 86736867
(17-acetyl-11-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate
CID 541255
[(2S,3S,5S,8S,9S,10S,11S,13S,14S,17S)-17-acetyl-2-ethoxy-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-yl] 2-(diethylamino)acetate;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 70584058
[(3R,5S,8S,9S,10S,11S,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-yl] 2-piperidin-1-ylacetate;hydrochloride
CID 70585080
[(8S,9S,10S,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-yl] 2-piperidin-1-ylacetate;hydrochloride
CID 70585081
[(8S,9S,10S,13S,14S,17S)-17-acetyl-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl] 2-iodoacetate
CID 88780250
methyl (1R,2S,11S,12S,16S)-18-amino-2,16-dimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecane-15-carboxylate
CID 88747290
[(8S,9S,10S,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-yl] prop-2-enoate
CID 70586511

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4R,6S,8S,11S,12S,15S,16S,18S)-15-acetyl-2,16-dimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-18-yl] 2-[butyl(methyl)amino]acetate?
The IUPAC name of [(1S,2S,4R,6S,8S,11S,12S,15S,16S,18S)-15-acetyl-2,16-dimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-18-yl] 2-[butyl(methyl)amino]acetate (CID 86736866) is [(1S,2S,4R,6S,8S,11S,12S,15S,16S,18S)-15-acetyl-2,16-dimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-18-yl] 2-[butyl(methyl)amino]acetate.
What is the SMILES notation for [(1S,2S,4R,6S,8S,11S,12S,15S,16S,18S)-15-acetyl-2,16-dimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-18-yl] 2-[butyl(methyl)amino]acetate?
The canonical SMILES for [(1S,2S,4R,6S,8S,11S,12S,15S,16S,18S)-15-acetyl-2,16-dimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-18-yl] 2-[butyl(methyl)amino]acetate is CCCCN(C)CC(=O)O[C@H]1C[C@]2(C)[C@@H](C(C)=O)CC[C@H]2[C@@H]2CC[C@H]3C[C@@H]4O[C@@H]4C[C@]3(C)[C@H]21.
What is the InChIKey of [(1S,2S,4R,6S,8S,11S,12S,15S,16S,18S)-15-acetyl-2,16-dimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-18-yl] 2-[butyl(methyl)amino]acetate?
The InChIKey is XJZHNSKOVRRIEC-VDZJVRGVSA-N. The full InChI is InChI=1S/C28H45NO4/c1-6-7-12-29(5)16-25(31)33-24-15-28(4)20(17(2)30)10-11-21(28)19-9-8-18-13-22-23(32-22)14-27(18,3)26(19)24/h18-24,26H,6-16H2,1-5H3/t18-,19-,20+,21-,22-,23+,24-,26+,27-,28+/m0/s1.
What are the key properties of [(1S,2S,4R,6S,8S,11S,12S,15S,16S,18S)-15-acetyl-2,16-dimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-18-yl] 2-[butyl(methyl)amino]acetate?
[(1S,2S,4R,6S,8S,11S,12S,15S,16S,18S)-15-acetyl-2,16-dimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-18-yl] 2-[butyl(methyl)amino]acetate has a molecular weight of 459.67 g/mol, XLogP of 4.87, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4R,6S,8S,11S,12S,15S,16S,18S)-15-acetyl-2,16-dimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-18-yl] 2-[butyl(methyl)amino]acetate is sourced from PubChem (CID 86736866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).