(4S)-4-propan-2-yl-2-[(15S,16S)-16-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]-4,5-dihydro-1,3-oxazole

C28H32N2O2 — CID 102113883

IUPAC(4S)-4-propan-2-yl-2-[(15S,16S)-16-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]-4,5-dihydro-1,3-oxazole
SMILESCC(C)[C@H]1COC([C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C2=N[C@@H](C(C)C)CO2)=N1
InChIInChI=1S/C28H32N2O2/c1-15(2)21-13-31-27(29-21)25-23-17-9-5-7-11-19(17)24(20-12-8-6-10-18(20)23)26(25)28-30-22(14-32-28)16(3)4/h5-12,15-16,21-26H,13-14H2,1-4H3/t21-,22-,23?,24?,25+,26+/m1/s1
InChIKeyUXMNFIVDDXMBGD-YJAVZYMSSA-N
MW428.58 g/mol
LogP5.42
Rot. Bonds4

About (4S)-4-propan-2-yl-2-[(15S,16S)-16-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]-4,5-dihydro-1,3-oxazole

(4S)-4-propan-2-yl-2-[(15S,16S)-16-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]-4,5-dihydro-1,3-oxazole (PubChem CID 102113883) has the molecular formula C28H32N2O2 and a molecular weight of 428.58 g/mol. Its IUPAC name is (4S)-4-propan-2-yl-2-[(15S,16S)-16-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name(4S)-4-propan-2-yl-2-[(15S,16S)-16-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]-4,5-dihydro-1,3-oxazole
PubChem CID102113883
Molecular FormulaC28H32N2O2
Molecular Weight428.58 g/mol
Exact Mass428.25
IUPAC Name(4S)-4-propan-2-yl-2-[(15S,16S)-16-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]-4,5-dihydro-1,3-oxazole
SMILESCC(C)[C@H]1COC([C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C2=N[C@@H](C(C)C)CO2)=N1
InChIInChI=1S/C28H32N2O2/c1-15(2)21-13-31-27(29-21)25-23-17-9-5-7-11-19(17)24(20-12-8-6-10-18(20)23)26(25)28-30-22(14-32-28)16(3)4/h5-12,15-16,21-26H,13-14H2,1-4H3/t21-,22-,23?,24?,25+,26+/m1/s1
InChIKeyUXMNFIVDDXMBGD-YJAVZYMSSA-N
XLogP5.42
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.58
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4S)-4-propan-2-yl-2-[(15S,16S)-16-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]-4,5-dihydro-1,3-oxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-propan-2-yl-2-[(15S,16S)-16-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]-4,5-dihydro-1,3-oxazole?
The IUPAC name of (4S)-4-propan-2-yl-2-[(15S,16S)-16-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]-4,5-dihydro-1,3-oxazole (CID 102113883) is (4S)-4-propan-2-yl-2-[(15S,16S)-16-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for (4S)-4-propan-2-yl-2-[(15S,16S)-16-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]-4,5-dihydro-1,3-oxazole?
The canonical SMILES for (4S)-4-propan-2-yl-2-[(15S,16S)-16-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]-4,5-dihydro-1,3-oxazole is CC(C)[C@H]1COC([C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C2=N[C@@H](C(C)C)CO2)=N1.
What is the InChIKey of (4S)-4-propan-2-yl-2-[(15S,16S)-16-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]-4,5-dihydro-1,3-oxazole?
The InChIKey is UXMNFIVDDXMBGD-YJAVZYMSSA-N. The full InChI is InChI=1S/C28H32N2O2/c1-15(2)21-13-31-27(29-21)25-23-17-9-5-7-11-19(17)24(20-12-8-6-10-18(20)23)26(25)28-30-22(14-32-28)16(3)4/h5-12,15-16,21-26H,13-14H2,1-4H3/t21-,22-,23?,24?,25+,26+/m1/s1.
What are the key properties of (4S)-4-propan-2-yl-2-[(15S,16S)-16-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]-4,5-dihydro-1,3-oxazole?
(4S)-4-propan-2-yl-2-[(15S,16S)-16-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]-4,5-dihydro-1,3-oxazole has a molecular weight of 428.58 g/mol, XLogP of 5.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-propan-2-yl-2-[(15S,16S)-16-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 102113883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).