(1S,2S,3R,8S,9R,13R)-7-benzyl-11,11-dimethyl-3-phenylmethoxy-10,12,14-trioxa-5-azatetracyclo[6.6.0.02,5.09,13]tetradecan-4-one

C26H29NO5 — CID 101368662

IUPAC(1S,2S,3R,8S,9R,13R)-7-benzyl-11,11-dimethyl-3-phenylmethoxy-10,12,14-trioxa-5-azatetracyclo[6.6.0.02,5.09,13]tetradecan-4-one
SMILESCC1(C)O[C@H]2O[C@H]3[C@H](C(Cc4ccccc4)CN4C(=O)[C@H](OCc5ccccc5)[C@H]34)[C@H]2O1
InChIInChI=1S/C26H29NO5/c1-26(2)31-22-19-18(13-16-9-5-3-6-10-16)14-27-20(21(19)30-25(22)32-26)23(24(27)28)29-15-17-11-7-4-8-12-17/h3-12,18-23,25H,13-15H2,1-2H3/t18?,19-,20-,21-,22+,23+,25+/m0/s1
InChIKeyZGXUWUJBKAEWQW-HGOYOPIBSA-N
MW435.52 g/mol
LogP3.15
Rot. Bonds5

About (1S,2S,3R,8S,9R,13R)-7-benzyl-11,11-dimethyl-3-phenylmethoxy-10,12,14-trioxa-5-azatetracyclo[6.6.0.02,5.09,13]tetradecan-4-one

(1S,2S,3R,8S,9R,13R)-7-benzyl-11,11-dimethyl-3-phenylmethoxy-10,12,14-trioxa-5-azatetracyclo[6.6.0.02,5.09,13]tetradecan-4-one (PubChem CID 101368662) has the molecular formula C26H29NO5 and a molecular weight of 435.52 g/mol. Its IUPAC name is (1S,2S,3R,8S,9R,13R)-7-benzyl-11,11-dimethyl-3-phenylmethoxy-10,12,14-trioxa-5-azatetracyclo[6.6.0.02,5.09,13]tetradecan-4-one.

Molecular Properties

Compound Name(1S,2S,3R,8S,9R,13R)-7-benzyl-11,11-dimethyl-3-phenylmethoxy-10,12,14-trioxa-5-azatetracyclo[6.6.0.02,5.09,13]tetradecan-4-one
PubChem CID101368662
Molecular FormulaC26H29NO5
Molecular Weight435.52 g/mol
Exact Mass435.20
IUPAC Name(1S,2S,3R,8S,9R,13R)-7-benzyl-11,11-dimethyl-3-phenylmethoxy-10,12,14-trioxa-5-azatetracyclo[6.6.0.02,5.09,13]tetradecan-4-one
SMILESCC1(C)O[C@H]2O[C@H]3[C@H](C(Cc4ccccc4)CN4C(=O)[C@H](OCc5ccccc5)[C@H]34)[C@H]2O1
InChIInChI=1S/C26H29NO5/c1-26(2)31-22-19-18(13-16-9-5-3-6-10-16)14-27-20(21(19)30-25(22)32-26)23(24(27)28)29-15-17-11-7-4-8-12-17/h3-12,18-23,25H,13-15H2,1-2H3/t18?,19-,20-,21-,22+,23+,25+/m0/s1
InChIKeyZGXUWUJBKAEWQW-HGOYOPIBSA-N
XLogP3.15
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1S,2S,3R,8S,9R,13R)-7-benzyl-11,11-dimethyl-3-phenylmethoxy-10,12,14-trioxa-5-azatetracyclo[6.6.0.02,5.09,13]tetradecan-4-one with MolForge

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Related Compounds

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(3aR,6S,7S)-2,2,5-trimethyl-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran
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(3R,4S)-1-(4-methoxyphenyl)-4-[(4S,5S)-5-[(2S,3R)-1-(4-methoxyphenyl)-4-oxo-3-phenylmethoxyazetidin-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxyazetidin-2-one
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(3aR,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
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(4R,5S)-4-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-benzyl-5-ethenyl-1,3-oxazolidin-2-one
CID 11683842

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,8S,9R,13R)-7-benzyl-11,11-dimethyl-3-phenylmethoxy-10,12,14-trioxa-5-azatetracyclo[6.6.0.02,5.09,13]tetradecan-4-one?
The IUPAC name of (1S,2S,3R,8S,9R,13R)-7-benzyl-11,11-dimethyl-3-phenylmethoxy-10,12,14-trioxa-5-azatetracyclo[6.6.0.02,5.09,13]tetradecan-4-one (CID 101368662) is (1S,2S,3R,8S,9R,13R)-7-benzyl-11,11-dimethyl-3-phenylmethoxy-10,12,14-trioxa-5-azatetracyclo[6.6.0.02,5.09,13]tetradecan-4-one.
What is the SMILES notation for (1S,2S,3R,8S,9R,13R)-7-benzyl-11,11-dimethyl-3-phenylmethoxy-10,12,14-trioxa-5-azatetracyclo[6.6.0.02,5.09,13]tetradecan-4-one?
The canonical SMILES for (1S,2S,3R,8S,9R,13R)-7-benzyl-11,11-dimethyl-3-phenylmethoxy-10,12,14-trioxa-5-azatetracyclo[6.6.0.02,5.09,13]tetradecan-4-one is CC1(C)O[C@H]2O[C@H]3[C@H](C(Cc4ccccc4)CN4C(=O)[C@H](OCc5ccccc5)[C@H]34)[C@H]2O1.
What is the InChIKey of (1S,2S,3R,8S,9R,13R)-7-benzyl-11,11-dimethyl-3-phenylmethoxy-10,12,14-trioxa-5-azatetracyclo[6.6.0.02,5.09,13]tetradecan-4-one?
The InChIKey is ZGXUWUJBKAEWQW-HGOYOPIBSA-N. The full InChI is InChI=1S/C26H29NO5/c1-26(2)31-22-19-18(13-16-9-5-3-6-10-16)14-27-20(21(19)30-25(22)32-26)23(24(27)28)29-15-17-11-7-4-8-12-17/h3-12,18-23,25H,13-15H2,1-2H3/t18?,19-,20-,21-,22+,23+,25+/m0/s1.
What are the key properties of (1S,2S,3R,8S,9R,13R)-7-benzyl-11,11-dimethyl-3-phenylmethoxy-10,12,14-trioxa-5-azatetracyclo[6.6.0.02,5.09,13]tetradecan-4-one?
(1S,2S,3R,8S,9R,13R)-7-benzyl-11,11-dimethyl-3-phenylmethoxy-10,12,14-trioxa-5-azatetracyclo[6.6.0.02,5.09,13]tetradecan-4-one has a molecular weight of 435.52 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,8S,9R,13R)-7-benzyl-11,11-dimethyl-3-phenylmethoxy-10,12,14-trioxa-5-azatetracyclo[6.6.0.02,5.09,13]tetradecan-4-one is sourced from PubChem (CID 101368662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).