(13Z)-15-acetyl-8-(diphosphanyloxy)-5,5,7,9,13-pentamethyl-4-phosphanyloxy-1-azacyclopentadec-13-ene-2,6-dione

C21H38NO5P3 — CID 58259839

IUPAC(13Z)-15-acetyl-8-(diphosphanyloxy)-5,5,7,9,13-pentamethyl-4-phosphanyloxy-1-azacyclopentadec-13-ene-2,6-dione
SMILESCC(=O)C1/C=C(/C)CCCC(C)C(OPP)C(C)C(=O)C(C)(C)C(OP)CC(=O)N1
InChIInChI=1S/C21H38NO5P3/c1-12-8-7-9-13(2)19(27-30-29)14(3)20(25)21(5,6)17(26-28)11-18(24)22-16(10-12)15(4)23/h10,13-14,16-17,19,30H,7-9,11,28-29H2,1-6H3,(H,22,24)/b12-10-
InChIKeyZGVFPVPUJQSZEO-BENRWUELSA-N
MW477.46 g/mol
LogP4.39
Rot. Bonds4

About (13Z)-15-acetyl-8-(diphosphanyloxy)-5,5,7,9,13-pentamethyl-4-phosphanyloxy-1-azacyclopentadec-13-ene-2,6-dione

(13Z)-15-acetyl-8-(diphosphanyloxy)-5,5,7,9,13-pentamethyl-4-phosphanyloxy-1-azacyclopentadec-13-ene-2,6-dione (PubChem CID 58259839) has the molecular formula C21H38NO5P3 and a molecular weight of 477.46 g/mol. Its IUPAC name is (13Z)-15-acetyl-8-(diphosphanyloxy)-5,5,7,9,13-pentamethyl-4-phosphanyloxy-1-azacyclopentadec-13-ene-2,6-dione.

Molecular Properties

Compound Name(13Z)-15-acetyl-8-(diphosphanyloxy)-5,5,7,9,13-pentamethyl-4-phosphanyloxy-1-azacyclopentadec-13-ene-2,6-dione
PubChem CID58259839
Molecular FormulaC21H38NO5P3
Molecular Weight477.46 g/mol
Exact Mass477.20
IUPAC Name(13Z)-15-acetyl-8-(diphosphanyloxy)-5,5,7,9,13-pentamethyl-4-phosphanyloxy-1-azacyclopentadec-13-ene-2,6-dione
SMILESCC(=O)C1/C=C(/C)CCCC(C)C(OPP)C(C)C(=O)C(C)(C)C(OP)CC(=O)N1
InChIInChI=1S/C21H38NO5P3/c1-12-8-7-9-13(2)19(27-30-29)14(3)20(25)21(5,6)17(26-28)11-18(24)22-16(10-12)15(4)23/h10,13-14,16-17,19,30H,7-9,11,28-29H2,1-6H3,(H,22,24)/b12-10-
InChIKeyZGVFPVPUJQSZEO-BENRWUELSA-N
XLogP4.39
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.46
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (13Z)-15-acetyl-8-(diphosphanyloxy)-5,5,7,9,13-pentamethyl-4-phosphanyloxy-1-azacyclopentadec-13-ene-2,6-dione?
The IUPAC name of (13Z)-15-acetyl-8-(diphosphanyloxy)-5,5,7,9,13-pentamethyl-4-phosphanyloxy-1-azacyclopentadec-13-ene-2,6-dione (CID 58259839) is (13Z)-15-acetyl-8-(diphosphanyloxy)-5,5,7,9,13-pentamethyl-4-phosphanyloxy-1-azacyclopentadec-13-ene-2,6-dione.
What is the SMILES notation for (13Z)-15-acetyl-8-(diphosphanyloxy)-5,5,7,9,13-pentamethyl-4-phosphanyloxy-1-azacyclopentadec-13-ene-2,6-dione?
The canonical SMILES for (13Z)-15-acetyl-8-(diphosphanyloxy)-5,5,7,9,13-pentamethyl-4-phosphanyloxy-1-azacyclopentadec-13-ene-2,6-dione is CC(=O)C1/C=C(/C)CCCC(C)C(OPP)C(C)C(=O)C(C)(C)C(OP)CC(=O)N1.
What is the InChIKey of (13Z)-15-acetyl-8-(diphosphanyloxy)-5,5,7,9,13-pentamethyl-4-phosphanyloxy-1-azacyclopentadec-13-ene-2,6-dione?
The InChIKey is ZGVFPVPUJQSZEO-BENRWUELSA-N. The full InChI is InChI=1S/C21H38NO5P3/c1-12-8-7-9-13(2)19(27-30-29)14(3)20(25)21(5,6)17(26-28)11-18(24)22-16(10-12)15(4)23/h10,13-14,16-17,19,30H,7-9,11,28-29H2,1-6H3,(H,22,24)/b12-10-.
What are the key properties of (13Z)-15-acetyl-8-(diphosphanyloxy)-5,5,7,9,13-pentamethyl-4-phosphanyloxy-1-azacyclopentadec-13-ene-2,6-dione?
(13Z)-15-acetyl-8-(diphosphanyloxy)-5,5,7,9,13-pentamethyl-4-phosphanyloxy-1-azacyclopentadec-13-ene-2,6-dione has a molecular weight of 477.46 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (13Z)-15-acetyl-8-(diphosphanyloxy)-5,5,7,9,13-pentamethyl-4-phosphanyloxy-1-azacyclopentadec-13-ene-2,6-dione is sourced from PubChem (CID 58259839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).