(4R)-4-[(1S,2R,13S,14S,17R,18R)-2,9,9,18-tetramethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,10-trien-17-yl]pentanoic acid

C27H39NO3 — CID 71463074

IUPAC(4R)-4-[(1S,2R,13S,14S,17R,18R)-2,9,9,18-tetramethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,10-trien-17-yl]pentanoic acid
SMILESC[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C(C)(C)c5oncc5C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C27H39NO3/c1-16(6-11-23(29)30)19-8-9-20-18-7-10-22-25(2,3)24-17(15-28-31-24)14-27(22,5)21(18)12-13-26(19,20)4/h10,15-16,18-21H,6-9,11-14H2,1-5H3,(H,29,30)/t16-,18+,19-,20+,21+,26-,27-/m1/s1
InChIKeyOLQVAPRYGCGUJW-XNWUTOGOSA-N
MW425.61 g/mol
LogP6.40
Rot. Bonds4

About (4R)-4-[(1S,2R,13S,14S,17R,18R)-2,9,9,18-tetramethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,10-trien-17-yl]pentanoic acid

(4R)-4-[(1S,2R,13S,14S,17R,18R)-2,9,9,18-tetramethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,10-trien-17-yl]pentanoic acid (PubChem CID 71463074) has the molecular formula C27H39NO3 and a molecular weight of 425.61 g/mol. Its IUPAC name is (4R)-4-[(1S,2R,13S,14S,17R,18R)-2,9,9,18-tetramethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,10-trien-17-yl]pentanoic acid.

Molecular Properties

Compound Name(4R)-4-[(1S,2R,13S,14S,17R,18R)-2,9,9,18-tetramethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,10-trien-17-yl]pentanoic acid
PubChem CID71463074
Molecular FormulaC27H39NO3
Molecular Weight425.61 g/mol
Exact Mass425.29
IUPAC Name(4R)-4-[(1S,2R,13S,14S,17R,18R)-2,9,9,18-tetramethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,10-trien-17-yl]pentanoic acid
SMILESC[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C(C)(C)c5oncc5C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C27H39NO3/c1-16(6-11-23(29)30)19-8-9-20-18-7-10-22-25(2,3)24-17(15-28-31-24)14-27(22,5)21(18)12-13-26(19,20)4/h10,15-16,18-21H,6-9,11-14H2,1-5H3,(H,29,30)/t16-,18+,19-,20+,21+,26-,27-/m1/s1
InChIKeyOLQVAPRYGCGUJW-XNWUTOGOSA-N
XLogP6.40
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.61
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4R)-4-[(1S,2R,13S,14S,17R,18R)-2,9,9,18-tetramethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,10-trien-17-yl]pentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(1S,2R,13S,14S,17R,18R)-2,9,9,18-tetramethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,10-trien-17-yl]pentanoic acid?
The IUPAC name of (4R)-4-[(1S,2R,13S,14S,17R,18R)-2,9,9,18-tetramethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,10-trien-17-yl]pentanoic acid (CID 71463074) is (4R)-4-[(1S,2R,13S,14S,17R,18R)-2,9,9,18-tetramethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,10-trien-17-yl]pentanoic acid.
What is the SMILES notation for (4R)-4-[(1S,2R,13S,14S,17R,18R)-2,9,9,18-tetramethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,10-trien-17-yl]pentanoic acid?
The canonical SMILES for (4R)-4-[(1S,2R,13S,14S,17R,18R)-2,9,9,18-tetramethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,10-trien-17-yl]pentanoic acid is C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C(C)(C)c5oncc5C[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (4R)-4-[(1S,2R,13S,14S,17R,18R)-2,9,9,18-tetramethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,10-trien-17-yl]pentanoic acid?
The InChIKey is OLQVAPRYGCGUJW-XNWUTOGOSA-N. The full InChI is InChI=1S/C27H39NO3/c1-16(6-11-23(29)30)19-8-9-20-18-7-10-22-25(2,3)24-17(15-28-31-24)14-27(22,5)21(18)12-13-26(19,20)4/h10,15-16,18-21H,6-9,11-14H2,1-5H3,(H,29,30)/t16-,18+,19-,20+,21+,26-,27-/m1/s1.
What are the key properties of (4R)-4-[(1S,2R,13S,14S,17R,18R)-2,9,9,18-tetramethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,10-trien-17-yl]pentanoic acid?
(4R)-4-[(1S,2R,13S,14S,17R,18R)-2,9,9,18-tetramethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,10-trien-17-yl]pentanoic acid has a molecular weight of 425.61 g/mol, XLogP of 6.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(1S,2R,13S,14S,17R,18R)-2,9,9,18-tetramethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,10-trien-17-yl]pentanoic acid is sourced from PubChem (CID 71463074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).