[(1R,2S,5S,7R,11R,12R,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-9-oxo-10-azatetracyclo[9.7.0.02,7.012,16]octadecan-5-yl] acetate

C29H49NO3 — CID 101276933

IUPAC[(1R,2S,5S,7R,11R,12R,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-9-oxo-10-azatetracyclo[9.7.0.02,7.012,16]octadecan-5-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC(=O)N[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]32)C1
InChIInChI=1S/C29H49NO3/c1-18(2)8-7-9-19(3)23-10-11-24-27-25(13-15-29(23,24)6)28(5)14-12-22(33-20(4)31)16-21(28)17-26(32)30-27/h18-19,21-25,27H,7-17H2,1-6H3,(H,30,32)/t19-,21-,22+,23-,24+,25+,27+,28+,29-/m1/s1
InChIKeyHCAMWUKWPJQRBU-KIWQIYPESA-N
MW459.72 g/mol
LogP6.52
Rot. Bonds6

About [(1R,2S,5S,7R,11R,12R,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-9-oxo-10-azatetracyclo[9.7.0.02,7.012,16]octadecan-5-yl] acetate

[(1R,2S,5S,7R,11R,12R,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-9-oxo-10-azatetracyclo[9.7.0.02,7.012,16]octadecan-5-yl] acetate (PubChem CID 101276933) has the molecular formula C29H49NO3 and a molecular weight of 459.72 g/mol. Its IUPAC name is [(1R,2S,5S,7R,11R,12R,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-9-oxo-10-azatetracyclo[9.7.0.02,7.012,16]octadecan-5-yl] acetate.

Molecular Properties

Compound Name[(1R,2S,5S,7R,11R,12R,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-9-oxo-10-azatetracyclo[9.7.0.02,7.012,16]octadecan-5-yl] acetate
PubChem CID101276933
Molecular FormulaC29H49NO3
Molecular Weight459.72 g/mol
Exact Mass459.37
IUPAC Name[(1R,2S,5S,7R,11R,12R,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-9-oxo-10-azatetracyclo[9.7.0.02,7.012,16]octadecan-5-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC(=O)N[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]32)C1
InChIInChI=1S/C29H49NO3/c1-18(2)8-7-9-19(3)23-10-11-24-27-25(13-15-29(23,24)6)28(5)14-12-22(33-20(4)31)16-21(28)17-26(32)30-27/h18-19,21-25,27H,7-17H2,1-6H3,(H,30,32)/t19-,21-,22+,23-,24+,25+,27+,28+,29-/m1/s1
InChIKeyHCAMWUKWPJQRBU-KIWQIYPESA-N
XLogP6.52
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.72
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(1R,2S,5S,7R,11R,12R,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-9-oxo-10-azatetracyclo[9.7.0.02,7.012,16]octadecan-5-yl] acetate with MolForge

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Related Compounds

[(3R,5S,7S,8R,9R,10S,13S,14R,17R)-7-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125034558
[(3S,5S,8S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 134922434
[(3R,5S,8R,9R,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-5-methylhexan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 163081386
[(3S,5S,6S,8R,9R,10R,13S,14R,17S)-6-acetyloxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 124914346
[(3S,5S,6R,8S,9S,10R,13R,14S,17R)-6-acetyloxy-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 99574650
[(3S,5S,6Z,10R,13R,17R)-6-diazo-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 135039684
[(3S,5S,6Z,8R,9S,10R,13S,14S,17R)-6-acetyloxyimino-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 125032469
(1R,3aS,4R,5S,7aR)-5-[(1R,4S)-4-acetyloxy-1-methyl-2-oxocyclohexyl]-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroindene-4-carboxylate
CID 11945066
methyl 4-(3-acetyloxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoate
CID 572210
[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-oxoheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 135056239
[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbamate
CID 77498179
[(3S,5S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-methylpropanoate
CID 174031130

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5S,7R,11R,12R,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-9-oxo-10-azatetracyclo[9.7.0.02,7.012,16]octadecan-5-yl] acetate?
The IUPAC name of [(1R,2S,5S,7R,11R,12R,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-9-oxo-10-azatetracyclo[9.7.0.02,7.012,16]octadecan-5-yl] acetate (CID 101276933) is [(1R,2S,5S,7R,11R,12R,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-9-oxo-10-azatetracyclo[9.7.0.02,7.012,16]octadecan-5-yl] acetate.
What is the SMILES notation for [(1R,2S,5S,7R,11R,12R,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-9-oxo-10-azatetracyclo[9.7.0.02,7.012,16]octadecan-5-yl] acetate?
The canonical SMILES for [(1R,2S,5S,7R,11R,12R,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-9-oxo-10-azatetracyclo[9.7.0.02,7.012,16]octadecan-5-yl] acetate is CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC(=O)N[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]32)C1.
What is the InChIKey of [(1R,2S,5S,7R,11R,12R,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-9-oxo-10-azatetracyclo[9.7.0.02,7.012,16]octadecan-5-yl] acetate?
The InChIKey is HCAMWUKWPJQRBU-KIWQIYPESA-N. The full InChI is InChI=1S/C29H49NO3/c1-18(2)8-7-9-19(3)23-10-11-24-27-25(13-15-29(23,24)6)28(5)14-12-22(33-20(4)31)16-21(28)17-26(32)30-27/h18-19,21-25,27H,7-17H2,1-6H3,(H,30,32)/t19-,21-,22+,23-,24+,25+,27+,28+,29-/m1/s1.
What are the key properties of [(1R,2S,5S,7R,11R,12R,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-9-oxo-10-azatetracyclo[9.7.0.02,7.012,16]octadecan-5-yl] acetate?
[(1R,2S,5S,7R,11R,12R,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-9-oxo-10-azatetracyclo[9.7.0.02,7.012,16]octadecan-5-yl] acetate has a molecular weight of 459.72 g/mol, XLogP of 6.52, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5S,7R,11R,12R,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-9-oxo-10-azatetracyclo[9.7.0.02,7.012,16]octadecan-5-yl] acetate is sourced from PubChem (CID 101276933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).