(4S,5S,6S,7S)-4-[(1S)-1-(dibenzylamino)ethyl]-3,8,14,17-tetraoxatrispiro[4.0.0.47.36.35]heptadecan-11-one

C29H35NO5 — CID 15305040

IUPAC(4S,5S,6S,7S)-4-[(1S)-1-(dibenzylamino)ethyl]-3,8,14,17-tetraoxatrispiro[4.0.0.47.36.35]heptadecan-11-one
SMILESC[C@@H]([C@@H]1OCC[C@]12OCC[C@]21OCC[C@]12OCCC2=O)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C29H35NO5/c1-22(30(20-23-8-4-2-5-9-23)21-24-10-6-3-7-11-24)26-28(13-17-32-26)29(15-19-34-28)27(14-18-35-29)25(31)12-16-33-27/h2-11,22,26H,12-21H2,1H3/t22-,26-,27+,28-,29+/m0/s1
InChIKeyKNQFBEXSCSFJRF-YOELTNQESA-N
MW477.60 g/mol
LogP3.91
Rot. Bonds6

About (4S,5S,6S,7S)-4-[(1S)-1-(dibenzylamino)ethyl]-3,8,14,17-tetraoxatrispiro[4.0.0.47.36.35]heptadecan-11-one

(4S,5S,6S,7S)-4-[(1S)-1-(dibenzylamino)ethyl]-3,8,14,17-tetraoxatrispiro[4.0.0.47.36.35]heptadecan-11-one (PubChem CID 15305040) has the molecular formula C29H35NO5 and a molecular weight of 477.60 g/mol. Its IUPAC name is (4S,5S,6S,7S)-4-[(1S)-1-(dibenzylamino)ethyl]-3,8,14,17-tetraoxatrispiro[4.0.0.47.36.35]heptadecan-11-one.

Molecular Properties

Compound Name(4S,5S,6S,7S)-4-[(1S)-1-(dibenzylamino)ethyl]-3,8,14,17-tetraoxatrispiro[4.0.0.47.36.35]heptadecan-11-one
PubChem CID15305040
Molecular FormulaC29H35NO5
Molecular Weight477.60 g/mol
Exact Mass477.25
IUPAC Name(4S,5S,6S,7S)-4-[(1S)-1-(dibenzylamino)ethyl]-3,8,14,17-tetraoxatrispiro[4.0.0.47.36.35]heptadecan-11-one
SMILESC[C@@H]([C@@H]1OCC[C@]12OCC[C@]21OCC[C@]12OCCC2=O)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C29H35NO5/c1-22(30(20-23-8-4-2-5-9-23)21-24-10-6-3-7-11-24)26-28(13-17-32-26)29(15-19-34-28)27(14-18-35-29)25(31)12-16-33-27/h2-11,22,26H,12-21H2,1H3/t22-,26-,27+,28-,29+/m0/s1
InChIKeyKNQFBEXSCSFJRF-YOELTNQESA-N
XLogP3.91
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.60
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4S,5S,6S,7S)-4-[(1S)-1-(dibenzylamino)ethyl]-3,8,14,17-tetraoxatrispiro[4.0.0.47.36.35]heptadecan-11-one with MolForge

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Related Compounds

(6S)-6-[(1S)-1-(dibenzylamino)ethyl]-1,7-dioxaspiro[4.4]nonan-4-one
CID 134830816
tert-butyl 3-[benzyl-[(1S)-1-phenylethyl]amino]-3-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 138973078
tert-butyl 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 138973735
(4S,5S,6S)-4-[(1S)-1-(dibenzylamino)ethyl]-3,10,13-trioxadispiro[4.0.46.35]tridecan-7-one
CID 10895104
(5S,6S)-6-[(1S)-1-(dibenzylamino)ethyl]-1,7-dioxaspiro[4.4]nonan-4-one
CID 11079055
(4S,5S,6R)-4-[(1S)-1-(dibenzylamino)ethyl]-3,10,13-trioxadispiro[4.0.46.35]tridecan-7-one
CID 102247405
Tert-butyl 3-[benzyl(1-phenylethyl)amino]-3-[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 102433110

Frequently Asked Questions

What is the IUPAC name of (4S,5S,6S,7S)-4-[(1S)-1-(dibenzylamino)ethyl]-3,8,14,17-tetraoxatrispiro[4.0.0.47.36.35]heptadecan-11-one?
The IUPAC name of (4S,5S,6S,7S)-4-[(1S)-1-(dibenzylamino)ethyl]-3,8,14,17-tetraoxatrispiro[4.0.0.47.36.35]heptadecan-11-one (CID 15305040) is (4S,5S,6S,7S)-4-[(1S)-1-(dibenzylamino)ethyl]-3,8,14,17-tetraoxatrispiro[4.0.0.47.36.35]heptadecan-11-one.
What is the SMILES notation for (4S,5S,6S,7S)-4-[(1S)-1-(dibenzylamino)ethyl]-3,8,14,17-tetraoxatrispiro[4.0.0.47.36.35]heptadecan-11-one?
The canonical SMILES for (4S,5S,6S,7S)-4-[(1S)-1-(dibenzylamino)ethyl]-3,8,14,17-tetraoxatrispiro[4.0.0.47.36.35]heptadecan-11-one is C[C@@H]([C@@H]1OCC[C@]12OCC[C@]21OCC[C@]12OCCC2=O)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (4S,5S,6S,7S)-4-[(1S)-1-(dibenzylamino)ethyl]-3,8,14,17-tetraoxatrispiro[4.0.0.47.36.35]heptadecan-11-one?
The InChIKey is KNQFBEXSCSFJRF-YOELTNQESA-N. The full InChI is InChI=1S/C29H35NO5/c1-22(30(20-23-8-4-2-5-9-23)21-24-10-6-3-7-11-24)26-28(13-17-32-26)29(15-19-34-28)27(14-18-35-29)25(31)12-16-33-27/h2-11,22,26H,12-21H2,1H3/t22-,26-,27+,28-,29+/m0/s1.
What are the key properties of (4S,5S,6S,7S)-4-[(1S)-1-(dibenzylamino)ethyl]-3,8,14,17-tetraoxatrispiro[4.0.0.47.36.35]heptadecan-11-one?
(4S,5S,6S,7S)-4-[(1S)-1-(dibenzylamino)ethyl]-3,8,14,17-tetraoxatrispiro[4.0.0.47.36.35]heptadecan-11-one has a molecular weight of 477.60 g/mol, XLogP of 3.91, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S,6S,7S)-4-[(1S)-1-(dibenzylamino)ethyl]-3,8,14,17-tetraoxatrispiro[4.0.0.47.36.35]heptadecan-11-one is sourced from PubChem (CID 15305040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).