(1R,3S,4S,11S)-19-chloro-4-(dimethylamino)-17-fluoro-11,14-dihydroxy-10,12-dioxo-8,16-bis(phenylmethoxy)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15(20),16,18-hexaene-18-carbaldehyde

About (1R,3S,4S,11S)-19-chloro-4-(dimethylamino)-17-fluoro-11,14-dihydroxy-10,12-dioxo-8,16-bis(phenylmethoxy)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15(20),16,18-hexaene-18-carbaldehyde

(1R,3S,4S,11S)-19-chloro-4-(dimethylamino)-17-fluoro-11,14-dihydroxy-10,12-dioxo-8,16-bis(phenylmethoxy)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15(20),16,18-hexaene-18-carbaldehyde (PubChem CID 126598196) has the molecular formula C36H30ClFN2O8 and a molecular weight of 673.09 g/mol. Its IUPAC name is (1R,3S,4S,11S)-19-chloro-4-(dimethylamino)-17-fluoro-11,14-dihydroxy-10,12-dioxo-8,16-bis(phenylmethoxy)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15(20),16,18-hexaene-18-carbaldehyde.

Molecular Properties

Compound Name	(1R,3S,4S,11S)-19-chloro-4-(dimethylamino)-17-fluoro-11,14-dihydroxy-10,12-dioxo-8,16-bis(phenylmethoxy)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15(20),16,18-hexaene-18-carbaldehyde
PubChem CID	126598196
Molecular Formula	C36H30ClFN2O8
Molecular Weight	673.09 g/mol
Exact Mass	672.17
IUPAC Name	(1R,3S,4S,11S)-19-chloro-4-(dimethylamino)-17-fluoro-11,14-dihydroxy-10,12-dioxo-8,16-bis(phenylmethoxy)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15(20),16,18-hexaene-18-carbaldehyde
SMILES	CN(C)[C@@H]1c2onc(OCc3ccccc3)c2C(=O)[C@@]2(O)C(=O)C3=C(O)c4c(c(Cl)c(C=O)c(F)c4OCc4ccccc4)C[C@H]3C[C@@H]12
InChI	InChI=1S/C36H30ClFN2O8/c1-40(2)29-23-14-20-13-21-25(31(28(38)22(15-41)27(21)37)46-16-18-9-5-3-6-10-18)30(42)24(20)33(43)36(23,45)34(44)26-32(29)48-39-35(26)47-17-19-11-7-4-8-12-19/h3-12,15,20,23,29,42,45H,13-14,16-17H2,1-2H3/t20-,23-,29-,36-/m0/s1
InChIKey	GENWNRHVMZRINM-ZSKKJTJUSA-N
XLogP	5.70
TPSA	139.40 Å²
H-Bond Donors	2
H-Bond Acceptors	10
Rotatable Bonds	8
Heavy Atoms	48
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.09
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S,11S)-19-chloro-4-(dimethylamino)-17-fluoro-11,14-dihydroxy-10,12-dioxo-8,16-bis(phenylmethoxy)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15(20),16,18-hexaene-18-carbaldehyde?

The IUPAC name of (1R,3S,4S,11S)-19-chloro-4-(dimethylamino)-17-fluoro-11,14-dihydroxy-10,12-dioxo-8,16-bis(phenylmethoxy)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15(20),16,18-hexaene-18-carbaldehyde (CID 126598196) is (1R,3S,4S,11S)-19-chloro-4-(dimethylamino)-17-fluoro-11,14-dihydroxy-10,12-dioxo-8,16-bis(phenylmethoxy)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15(20),16,18-hexaene-18-carbaldehyde.

What is the SMILES notation for (1R,3S,4S,11S)-19-chloro-4-(dimethylamino)-17-fluoro-11,14-dihydroxy-10,12-dioxo-8,16-bis(phenylmethoxy)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15(20),16,18-hexaene-18-carbaldehyde?

The canonical SMILES for (1R,3S,4S,11S)-19-chloro-4-(dimethylamino)-17-fluoro-11,14-dihydroxy-10,12-dioxo-8,16-bis(phenylmethoxy)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15(20),16,18-hexaene-18-carbaldehyde is CN(C)[C@@H]1c2onc(OCc3ccccc3)c2C(=O)[C@@]2(O)C(=O)C3=C(O)c4c(c(Cl)c(C=O)c(F)c4OCc4ccccc4)C[C@H]3C[C@@H]12.

What is the InChIKey of (1R,3S,4S,11S)-19-chloro-4-(dimethylamino)-17-fluoro-11,14-dihydroxy-10,12-dioxo-8,16-bis(phenylmethoxy)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15(20),16,18-hexaene-18-carbaldehyde?

The InChIKey is GENWNRHVMZRINM-ZSKKJTJUSA-N. The full InChI is InChI=1S/C36H30ClFN2O8/c1-40(2)29-23-14-20-13-21-25(31(28(38)22(15-41)27(21)37)46-16-18-9-5-3-6-10-18)30(42)24(20)33(43)36(23,45)34(44)26-32(29)48-39-35(26)47-17-19-11-7-4-8-12-19/h3-12,15,20,23,29,42,45H,13-14,16-17H2,1-2H3/t20-,23-,29-,36-/m0/s1.

What are the key properties of (1R,3S,4S,11S)-19-chloro-4-(dimethylamino)-17-fluoro-11,14-dihydroxy-10,12-dioxo-8,16-bis(phenylmethoxy)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15(20),16,18-hexaene-18-carbaldehyde?

(1R,3S,4S,11S)-19-chloro-4-(dimethylamino)-17-fluoro-11,14-dihydroxy-10,12-dioxo-8,16-bis(phenylmethoxy)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15(20),16,18-hexaene-18-carbaldehyde has a molecular weight of 673.09 g/mol, XLogP of 5.70, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3S,4S,11S)-19-chloro-4-(dimethylamino)-17-fluoro-11,14-dihydroxy-10,12-dioxo-8,16-bis(phenylmethoxy)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15(20),16,18-hexaene-18-carbaldehyde is sourced from PubChem (CID 126598196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).