(3S,6S,9S,13S)-6-benzyl-9,10-dimethyl-13-phenyl-3-propan-2-yl-1,4,7-trioxa-10-azacyclotridecane-2,5,8,11-tetrone

C27H31NO7 — CID 170989290

IUPAC(3S,6S,9S,13S)-6-benzyl-9,10-dimethyl-13-phenyl-3-propan-2-yl-1,4,7-trioxa-10-azacyclotridecane-2,5,8,11-tetrone
SMILESCC(C)[C@@H]1OC(=O)[C@H](Cc2ccccc2)OC(=O)[C@H](C)N(C)C(=O)C[C@@H](c2ccccc2)OC1=O
InChIInChI=1S/C27H31NO7/c1-17(2)24-27(32)33-21(20-13-9-6-10-14-20)16-23(29)28(4)18(3)25(30)34-22(26(31)35-24)15-19-11-7-5-8-12-19/h5-14,17-18,21-22,24H,15-16H2,1-4H3/t18-,21-,22-,24-/m0/s1
InChIKeyPFOJLPLRVMMXRG-CKLTXHEASA-N
MW481.55 g/mol
LogP3.24
Rot. Bonds4

About (3S,6S,9S,13S)-6-benzyl-9,10-dimethyl-13-phenyl-3-propan-2-yl-1,4,7-trioxa-10-azacyclotridecane-2,5,8,11-tetrone

(3S,6S,9S,13S)-6-benzyl-9,10-dimethyl-13-phenyl-3-propan-2-yl-1,4,7-trioxa-10-azacyclotridecane-2,5,8,11-tetrone (PubChem CID 170989290) has the molecular formula C27H31NO7 and a molecular weight of 481.55 g/mol. Its IUPAC name is (3S,6S,9S,13S)-6-benzyl-9,10-dimethyl-13-phenyl-3-propan-2-yl-1,4,7-trioxa-10-azacyclotridecane-2,5,8,11-tetrone.

Molecular Properties

Compound Name(3S,6S,9S,13S)-6-benzyl-9,10-dimethyl-13-phenyl-3-propan-2-yl-1,4,7-trioxa-10-azacyclotridecane-2,5,8,11-tetrone
PubChem CID170989290
Molecular FormulaC27H31NO7
Molecular Weight481.55 g/mol
Exact Mass481.21
IUPAC Name(3S,6S,9S,13S)-6-benzyl-9,10-dimethyl-13-phenyl-3-propan-2-yl-1,4,7-trioxa-10-azacyclotridecane-2,5,8,11-tetrone
SMILESCC(C)[C@@H]1OC(=O)[C@H](Cc2ccccc2)OC(=O)[C@H](C)N(C)C(=O)C[C@@H](c2ccccc2)OC1=O
InChIInChI=1S/C27H31NO7/c1-17(2)24-27(32)33-21(20-13-9-6-10-14-20)16-23(29)28(4)18(3)25(30)34-22(26(31)35-24)15-19-11-7-5-8-12-19/h5-14,17-18,21-22,24H,15-16H2,1-4H3/t18-,21-,22-,24-/m0/s1
InChIKeyPFOJLPLRVMMXRG-CKLTXHEASA-N
XLogP3.24
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze (3S,6S,9S,13S)-6-benzyl-9,10-dimethyl-13-phenyl-3-propan-2-yl-1,4,7-trioxa-10-azacyclotridecane-2,5,8,11-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,13S)-6-benzyl-9,10-dimethyl-13-phenyl-3-propan-2-yl-1,4,7-trioxa-10-azacyclotridecane-2,5,8,11-tetrone?
The IUPAC name of (3S,6S,9S,13S)-6-benzyl-9,10-dimethyl-13-phenyl-3-propan-2-yl-1,4,7-trioxa-10-azacyclotridecane-2,5,8,11-tetrone (CID 170989290) is (3S,6S,9S,13S)-6-benzyl-9,10-dimethyl-13-phenyl-3-propan-2-yl-1,4,7-trioxa-10-azacyclotridecane-2,5,8,11-tetrone.
What is the SMILES notation for (3S,6S,9S,13S)-6-benzyl-9,10-dimethyl-13-phenyl-3-propan-2-yl-1,4,7-trioxa-10-azacyclotridecane-2,5,8,11-tetrone?
The canonical SMILES for (3S,6S,9S,13S)-6-benzyl-9,10-dimethyl-13-phenyl-3-propan-2-yl-1,4,7-trioxa-10-azacyclotridecane-2,5,8,11-tetrone is CC(C)[C@@H]1OC(=O)[C@H](Cc2ccccc2)OC(=O)[C@H](C)N(C)C(=O)C[C@@H](c2ccccc2)OC1=O.
What is the InChIKey of (3S,6S,9S,13S)-6-benzyl-9,10-dimethyl-13-phenyl-3-propan-2-yl-1,4,7-trioxa-10-azacyclotridecane-2,5,8,11-tetrone?
The InChIKey is PFOJLPLRVMMXRG-CKLTXHEASA-N. The full InChI is InChI=1S/C27H31NO7/c1-17(2)24-27(32)33-21(20-13-9-6-10-14-20)16-23(29)28(4)18(3)25(30)34-22(26(31)35-24)15-19-11-7-5-8-12-19/h5-14,17-18,21-22,24H,15-16H2,1-4H3/t18-,21-,22-,24-/m0/s1.
What are the key properties of (3S,6S,9S,13S)-6-benzyl-9,10-dimethyl-13-phenyl-3-propan-2-yl-1,4,7-trioxa-10-azacyclotridecane-2,5,8,11-tetrone?
(3S,6S,9S,13S)-6-benzyl-9,10-dimethyl-13-phenyl-3-propan-2-yl-1,4,7-trioxa-10-azacyclotridecane-2,5,8,11-tetrone has a molecular weight of 481.55 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,9S,13S)-6-benzyl-9,10-dimethyl-13-phenyl-3-propan-2-yl-1,4,7-trioxa-10-azacyclotridecane-2,5,8,11-tetrone is sourced from PubChem (CID 170989290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).