3,3-dimethyl-5-oxo-5-[(1R,10R,12S,17R)-5,9,9-trimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]pentanoic acid

C25H35NO5 — CID 110147784

IUPAC3,3-dimethyl-5-oxo-5-[(1R,10R,12S,17R)-5,9,9-trimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]pentanoic acid
SMILESCc1ccc2c(c1)OC(C)(C)[C@@H]1C[C@H]3CN(C(=O)CC(C)(C)CC(=O)O)CC[C@H]3O[C@@H]21
InChIInChI=1S/C25H35NO5/c1-15-6-7-17-20(10-15)31-25(4,5)18-11-16-14-26(9-8-19(16)30-23(17)18)21(27)12-24(2,3)13-22(28)29/h6-7,10,16,18-19,23H,8-9,11-14H2,1-5H3,(H,28,29)/t16-,18+,19+,23-/m0/s1
InChIKeyNGMDZXGAMBTGIN-YIKPNSEUSA-N
MW429.56 g/mol
LogP4.35
Rot. Bonds4

About 3,3-dimethyl-5-oxo-5-[(1R,10R,12S,17R)-5,9,9-trimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]pentanoic acid

3,3-dimethyl-5-oxo-5-[(1R,10R,12S,17R)-5,9,9-trimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]pentanoic acid (PubChem CID 110147784) has the molecular formula C25H35NO5 and a molecular weight of 429.56 g/mol. Its IUPAC name is 3,3-dimethyl-5-oxo-5-[(1R,10R,12S,17R)-5,9,9-trimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]pentanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-5-oxo-5-[(1R,10R,12S,17R)-5,9,9-trimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]pentanoic acid
PubChem CID110147784
Molecular FormulaC25H35NO5
Molecular Weight429.56 g/mol
Exact Mass429.25
IUPAC Name3,3-dimethyl-5-oxo-5-[(1R,10R,12S,17R)-5,9,9-trimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]pentanoic acid
SMILESCc1ccc2c(c1)OC(C)(C)[C@@H]1C[C@H]3CN(C(=O)CC(C)(C)CC(=O)O)CC[C@H]3O[C@@H]21
InChIInChI=1S/C25H35NO5/c1-15-6-7-17-20(10-15)31-25(4,5)18-11-16-14-26(9-8-19(16)30-23(17)18)21(27)12-24(2,3)13-22(28)29/h6-7,10,16,18-19,23H,8-9,11-14H2,1-5H3,(H,28,29)/t16-,18+,19+,23-/m0/s1
InChIKeyNGMDZXGAMBTGIN-YIKPNSEUSA-N
XLogP4.35
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.56
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3,3-dimethyl-5-oxo-5-[(1R,10R,12S,17R)-5,9,9-trimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]pentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-5-oxo-5-[(1R,10R,12S,17R)-5,9,9-trimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]pentanoic acid?
The IUPAC name of 3,3-dimethyl-5-oxo-5-[(1R,10R,12S,17R)-5,9,9-trimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]pentanoic acid (CID 110147784) is 3,3-dimethyl-5-oxo-5-[(1R,10R,12S,17R)-5,9,9-trimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]pentanoic acid.
What is the SMILES notation for 3,3-dimethyl-5-oxo-5-[(1R,10R,12S,17R)-5,9,9-trimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]pentanoic acid?
The canonical SMILES for 3,3-dimethyl-5-oxo-5-[(1R,10R,12S,17R)-5,9,9-trimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]pentanoic acid is Cc1ccc2c(c1)OC(C)(C)[C@@H]1C[C@H]3CN(C(=O)CC(C)(C)CC(=O)O)CC[C@H]3O[C@@H]21.
What is the InChIKey of 3,3-dimethyl-5-oxo-5-[(1R,10R,12S,17R)-5,9,9-trimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]pentanoic acid?
The InChIKey is NGMDZXGAMBTGIN-YIKPNSEUSA-N. The full InChI is InChI=1S/C25H35NO5/c1-15-6-7-17-20(10-15)31-25(4,5)18-11-16-14-26(9-8-19(16)30-23(17)18)21(27)12-24(2,3)13-22(28)29/h6-7,10,16,18-19,23H,8-9,11-14H2,1-5H3,(H,28,29)/t16-,18+,19+,23-/m0/s1.
What are the key properties of 3,3-dimethyl-5-oxo-5-[(1R,10R,12S,17R)-5,9,9-trimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]pentanoic acid?
3,3-dimethyl-5-oxo-5-[(1R,10R,12S,17R)-5,9,9-trimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]pentanoic acid has a molecular weight of 429.56 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-5-oxo-5-[(1R,10R,12S,17R)-5,9,9-trimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]pentanoic acid is sourced from PubChem (CID 110147784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).