[(1S,3R,4aS,7S,8S,8aS)-3-[2-(benzylamino)-2-oxoethoxy]-8-[2-[(4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] (2R)-2-methylbutanoate

C32H47NO7 — CID 67946148

IUPAC[(1S,3R,4aS,7S,8S,8aS)-3-[2-(benzylamino)-2-oxoethoxy]-8-[2-[(4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] (2R)-2-methylbutanoate
SMILESCC[C@@H](C)C(=O)O[C@H]1C[C@H](OCC(=O)NCc2ccccc2)C[C@@H]2CC[C@H](C)[C@H](CCC3C[C@@H](O)CC(=O)O3)[C@H]21
InChIInChI=1S/C32H47NO7/c1-4-20(2)32(37)40-28-17-26(38-19-29(35)33-18-22-8-6-5-7-9-22)14-23-11-10-21(3)27(31(23)28)13-12-25-15-24(34)16-30(36)39-25/h5-9,20-21,23-28,31,34H,4,10-19H2,1-3H3,(H,33,35)/t20-,21+,23+,24-,25?,26-,27+,28+,31+/m1/s1
InChIKeyONRCGJSHRQSMEH-DWWIARPZSA-N
MW557.73 g/mol
LogP4.56
Rot. Bonds11

About [(1S,3R,4aS,7S,8S,8aS)-3-[2-(benzylamino)-2-oxoethoxy]-8-[2-[(4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] (2R)-2-methylbutanoate

[(1S,3R,4aS,7S,8S,8aS)-3-[2-(benzylamino)-2-oxoethoxy]-8-[2-[(4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] (2R)-2-methylbutanoate (PubChem CID 67946148) has the molecular formula C32H47NO7 and a molecular weight of 557.73 g/mol. Its IUPAC name is [(1S,3R,4aS,7S,8S,8aS)-3-[2-(benzylamino)-2-oxoethoxy]-8-[2-[(4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] (2R)-2-methylbutanoate.

Molecular Properties

Compound Name[(1S,3R,4aS,7S,8S,8aS)-3-[2-(benzylamino)-2-oxoethoxy]-8-[2-[(4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] (2R)-2-methylbutanoate
PubChem CID67946148
Molecular FormulaC32H47NO7
Molecular Weight557.73 g/mol
Exact Mass557.34
IUPAC Name[(1S,3R,4aS,7S,8S,8aS)-3-[2-(benzylamino)-2-oxoethoxy]-8-[2-[(4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] (2R)-2-methylbutanoate
SMILESCC[C@@H](C)C(=O)O[C@H]1C[C@H](OCC(=O)NCc2ccccc2)C[C@@H]2CC[C@H](C)[C@H](CCC3C[C@@H](O)CC(=O)O3)[C@H]21
InChIInChI=1S/C32H47NO7/c1-4-20(2)32(37)40-28-17-26(38-19-29(35)33-18-22-8-6-5-7-9-22)14-23-11-10-21(3)27(31(23)28)13-12-25-15-24(34)16-30(36)39-25/h5-9,20-21,23-28,31,34H,4,10-19H2,1-3H3,(H,33,35)/t20-,21+,23+,24-,25?,26-,27+,28+,31+/m1/s1
InChIKeyONRCGJSHRQSMEH-DWWIARPZSA-N
XLogP4.56
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.73
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(1S,3R,4aS,7S,8S,8aS)-3-[2-(benzylamino)-2-oxoethoxy]-8-[2-[(4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] (2R)-2-methylbutanoate with MolForge

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Related Compounds

[(1S,3R,4R,4aR,7S,8S)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-4-(2-phenylethoxy)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylbutanoate
CID 118718429
(benzylamino) (1R,2R,4S,4aR,5S,6S,8aR)-4-(2,2-dimethylbutanoyloxy)-5-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-2,6-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
CID 18639144
[(1S,3R,4aS,7S,8S,8aS)-3-(hydroxymethyl)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylbutanoate
CID 18631862
[(1S,3R,7S,8S,8aR)-3-[1-(carbamoylamino)-2-phenylethyl]-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate
CID 18634492
[(1R,3R,7R,8R,8aS)-3-hydroxy-8-[2-[(2S,4S)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2R)-2-methylbutanoate
CID 133126810
[(1S,3R,4aR,7S,8S,8aR)-3-hydroxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-2,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate
CID 67783767
[(1aS,3S,4S,4aS,5S,7S,8aR)-7-[tert-butyl(diphenyl)silyl]oxy-4-[2-[(2R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3-methyl-2,3,4,4a,5,6,7,8-octahydro-1aH-naphtho[4a,5-b]oxiren-5-yl] (2S)-2-methylbutanoate
CID 10328381
2-[(E)-[(4S,5S,6S)-5-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-6-methyl-4-[(2S)-2-methylbutanoyl]oxy-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]amino]oxyacetic acid
CID 59768021
[(1S,3R,7S,8S)-8-[2-[(2R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate
CID 171114659
[(1R,3S,7S,8S)-8-[2-[(4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate
CID 59639259
zinc [(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate
CID 56966303
[(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate;hydrobromide
CID 75202806

Frequently Asked Questions

What is the IUPAC name of [(1S,3R,4aS,7S,8S,8aS)-3-[2-(benzylamino)-2-oxoethoxy]-8-[2-[(4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] (2R)-2-methylbutanoate?
The IUPAC name of [(1S,3R,4aS,7S,8S,8aS)-3-[2-(benzylamino)-2-oxoethoxy]-8-[2-[(4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] (2R)-2-methylbutanoate (CID 67946148) is [(1S,3R,4aS,7S,8S,8aS)-3-[2-(benzylamino)-2-oxoethoxy]-8-[2-[(4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] (2R)-2-methylbutanoate.
What is the SMILES notation for [(1S,3R,4aS,7S,8S,8aS)-3-[2-(benzylamino)-2-oxoethoxy]-8-[2-[(4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] (2R)-2-methylbutanoate?
The canonical SMILES for [(1S,3R,4aS,7S,8S,8aS)-3-[2-(benzylamino)-2-oxoethoxy]-8-[2-[(4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] (2R)-2-methylbutanoate is CC[C@@H](C)C(=O)O[C@H]1C[C@H](OCC(=O)NCc2ccccc2)C[C@@H]2CC[C@H](C)[C@H](CCC3C[C@@H](O)CC(=O)O3)[C@H]21.
What is the InChIKey of [(1S,3R,4aS,7S,8S,8aS)-3-[2-(benzylamino)-2-oxoethoxy]-8-[2-[(4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] (2R)-2-methylbutanoate?
The InChIKey is ONRCGJSHRQSMEH-DWWIARPZSA-N. The full InChI is InChI=1S/C32H47NO7/c1-4-20(2)32(37)40-28-17-26(38-19-29(35)33-18-22-8-6-5-7-9-22)14-23-11-10-21(3)27(31(23)28)13-12-25-15-24(34)16-30(36)39-25/h5-9,20-21,23-28,31,34H,4,10-19H2,1-3H3,(H,33,35)/t20-,21+,23+,24-,25?,26-,27+,28+,31+/m1/s1.
What are the key properties of [(1S,3R,4aS,7S,8S,8aS)-3-[2-(benzylamino)-2-oxoethoxy]-8-[2-[(4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] (2R)-2-methylbutanoate?
[(1S,3R,4aS,7S,8S,8aS)-3-[2-(benzylamino)-2-oxoethoxy]-8-[2-[(4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] (2R)-2-methylbutanoate has a molecular weight of 557.73 g/mol, XLogP of 4.56, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,4aS,7S,8S,8aS)-3-[2-(benzylamino)-2-oxoethoxy]-8-[2-[(4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] (2R)-2-methylbutanoate is sourced from PubChem (CID 67946148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).