(1R,3S,4S,11S)-4-(azetidin-1-yl)-19-fluoro-11,14-dihydroxy-17-methyl-8,16-bis(phenylmethoxy)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-10,12-dione

About (1R,3S,4S,11S)-4-(azetidin-1-yl)-19-fluoro-11,14-dihydroxy-17-methyl-8,16-bis(phenylmethoxy)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-10,12-dione

(1R,3S,4S,11S)-4-(azetidin-1-yl)-19-fluoro-11,14-dihydroxy-17-methyl-8,16-bis(phenylmethoxy)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-10,12-dione (PubChem CID 121288047) has the molecular formula C37H33FN2O7 and a molecular weight of 636.68 g/mol. Its IUPAC name is (1R,3S,4S,11S)-4-(azetidin-1-yl)-19-fluoro-11,14-dihydroxy-17-methyl-8,16-bis(phenylmethoxy)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-10,12-dione.

Molecular Properties

Compound Name	(1R,3S,4S,11S)-4-(azetidin-1-yl)-19-fluoro-11,14-dihydroxy-17-methyl-8,16-bis(phenylmethoxy)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-10,12-dione
PubChem CID	121288047
Molecular Formula	C37H33FN2O7
Molecular Weight	636.68 g/mol
Exact Mass	636.23
IUPAC Name	(1R,3S,4S,11S)-4-(azetidin-1-yl)-19-fluoro-11,14-dihydroxy-17-methyl-8,16-bis(phenylmethoxy)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-10,12-dione
SMILES	Cc1cc(F)c2c(c1OCc1ccccc1)C(O)=C1C(=O)[C@]3(O)C(=O)c4c(OCc5ccccc5)noc4[C@@H](N4CCC4)[C@@H]3C[C@@H]1C2
InChI	InChI=1S/C37H33FN2O7/c1-20-15-26(38)24-16-23-17-25-30(40-13-8-14-40)33-29(36(39-47-33)46-19-22-11-6-3-7-12-22)35(43)37(25,44)34(42)27(23)31(41)28(24)32(20)45-18-21-9-4-2-5-10-21/h2-7,9-12,15,23,25,30,41,44H,8,13-14,16-19H2,1H3/t23-,25-,30-,37-/m0/s1
InChIKey	VIRHHUJPOMMABP-ZDKSOVOTSA-N
XLogP	5.68
TPSA	122.33 Å²
H-Bond Donors	2
H-Bond Acceptors	9
Rotatable Bonds	7
Heavy Atoms	47
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.68
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S,11S)-4-(azetidin-1-yl)-19-fluoro-11,14-dihydroxy-17-methyl-8,16-bis(phenylmethoxy)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-10,12-dione?

The IUPAC name of (1R,3S,4S,11S)-4-(azetidin-1-yl)-19-fluoro-11,14-dihydroxy-17-methyl-8,16-bis(phenylmethoxy)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-10,12-dione (CID 121288047) is (1R,3S,4S,11S)-4-(azetidin-1-yl)-19-fluoro-11,14-dihydroxy-17-methyl-8,16-bis(phenylmethoxy)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-10,12-dione.

What is the SMILES notation for (1R,3S,4S,11S)-4-(azetidin-1-yl)-19-fluoro-11,14-dihydroxy-17-methyl-8,16-bis(phenylmethoxy)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-10,12-dione?

The canonical SMILES for (1R,3S,4S,11S)-4-(azetidin-1-yl)-19-fluoro-11,14-dihydroxy-17-methyl-8,16-bis(phenylmethoxy)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-10,12-dione is Cc1cc(F)c2c(c1OCc1ccccc1)C(O)=C1C(=O)[C@]3(O)C(=O)c4c(OCc5ccccc5)noc4[C@@H](N4CCC4)[C@@H]3C[C@@H]1C2.

What is the InChIKey of (1R,3S,4S,11S)-4-(azetidin-1-yl)-19-fluoro-11,14-dihydroxy-17-methyl-8,16-bis(phenylmethoxy)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-10,12-dione?

The InChIKey is VIRHHUJPOMMABP-ZDKSOVOTSA-N. The full InChI is InChI=1S/C37H33FN2O7/c1-20-15-26(38)24-16-23-17-25-30(40-13-8-14-40)33-29(36(39-47-33)46-19-22-11-6-3-7-12-22)35(43)37(25,44)34(42)27(23)31(41)28(24)32(20)45-18-21-9-4-2-5-10-21/h2-7,9-12,15,23,25,30,41,44H,8,13-14,16-19H2,1H3/t23-,25-,30-,37-/m0/s1.

What are the key properties of (1R,3S,4S,11S)-4-(azetidin-1-yl)-19-fluoro-11,14-dihydroxy-17-methyl-8,16-bis(phenylmethoxy)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-10,12-dione?

(1R,3S,4S,11S)-4-(azetidin-1-yl)-19-fluoro-11,14-dihydroxy-17-methyl-8,16-bis(phenylmethoxy)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-10,12-dione has a molecular weight of 636.68 g/mol, XLogP of 5.68, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3S,4S,11S)-4-(azetidin-1-yl)-19-fluoro-11,14-dihydroxy-17-methyl-8,16-bis(phenylmethoxy)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-10,12-dione is sourced from PubChem (CID 121288047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).