(1R,3S,4S,11S)-4-(dimethylamino)-N-(2,2-dimethylpropyl)-18-fluoro-11,14,16-trihydroxy-10,12-dioxo-8-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-17-carboxamide

C34H36FN3O8 — CID 126598037

IUPAC(1R,3S,4S,11S)-4-(dimethylamino)-N-(2,2-dimethylpropyl)-18-fluoro-11,14,16-trihydroxy-10,12-dioxo-8-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-17-carboxamide
SMILESCN(C)[C@@H]1c2onc(OCc3ccccc3)c2C(=O)[C@@]2(O)C(=O)C3=C(O)c4c(cc(F)c(C(=O)NCC(C)(C)C)c4O)C[C@H]3C[C@@H]12
InChIInChI=1S/C34H36FN3O8/c1-33(2,3)15-36-31(43)23-20(35)13-18-11-17-12-19-25(38(4)5)28-24(32(37-46-28)45-14-16-9-7-6-8-10-16)30(42)34(19,44)29(41)22(17)26(39)21(18)27(23)40/h6-10,13,17,19,25,39-40,44H,11-12,14-15H2,1-5H3,(H,36,43)/t17-,19-,25-,34-/m0/s1
InChIKeyNFBANPLIRZXPNQ-ZJTLOKHHSA-N
MW633.67 g/mol
LogP4.13
Rot. Bonds6

About (1R,3S,4S,11S)-4-(dimethylamino)-N-(2,2-dimethylpropyl)-18-fluoro-11,14,16-trihydroxy-10,12-dioxo-8-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-17-carboxamide

(1R,3S,4S,11S)-4-(dimethylamino)-N-(2,2-dimethylpropyl)-18-fluoro-11,14,16-trihydroxy-10,12-dioxo-8-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-17-carboxamide (PubChem CID 126598037) has the molecular formula C34H36FN3O8 and a molecular weight of 633.67 g/mol. Its IUPAC name is (1R,3S,4S,11S)-4-(dimethylamino)-N-(2,2-dimethylpropyl)-18-fluoro-11,14,16-trihydroxy-10,12-dioxo-8-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-17-carboxamide.

Molecular Properties

Compound Name(1R,3S,4S,11S)-4-(dimethylamino)-N-(2,2-dimethylpropyl)-18-fluoro-11,14,16-trihydroxy-10,12-dioxo-8-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-17-carboxamide
PubChem CID126598037
Molecular FormulaC34H36FN3O8
Molecular Weight633.67 g/mol
Exact Mass633.25
IUPAC Name(1R,3S,4S,11S)-4-(dimethylamino)-N-(2,2-dimethylpropyl)-18-fluoro-11,14,16-trihydroxy-10,12-dioxo-8-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-17-carboxamide
SMILESCN(C)[C@@H]1c2onc(OCc3ccccc3)c2C(=O)[C@@]2(O)C(=O)C3=C(O)c4c(cc(F)c(C(=O)NCC(C)(C)C)c4O)C[C@H]3C[C@@H]12
InChIInChI=1S/C34H36FN3O8/c1-33(2,3)15-36-31(43)23-20(35)13-18-11-17-12-19-25(38(4)5)28-24(32(37-46-28)45-14-16-9-7-6-8-10-16)30(42)34(19,44)29(41)22(17)26(39)21(18)27(23)40/h6-10,13,17,19,25,39-40,44H,11-12,14-15H2,1-5H3,(H,36,43)/t17-,19-,25-,34-/m0/s1
InChIKeyNFBANPLIRZXPNQ-ZJTLOKHHSA-N
XLogP4.13
TPSA162.43 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.67
LogP ≤ 54.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (1R,3S,4S,11S)-4-(dimethylamino)-N-(2,2-dimethylpropyl)-18-fluoro-11,14,16-trihydroxy-10,12-dioxo-8-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-17-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S,11S)-4-(dimethylamino)-N-(2,2-dimethylpropyl)-18-fluoro-11,14,16-trihydroxy-10,12-dioxo-8-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-17-carboxamide?
The IUPAC name of (1R,3S,4S,11S)-4-(dimethylamino)-N-(2,2-dimethylpropyl)-18-fluoro-11,14,16-trihydroxy-10,12-dioxo-8-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-17-carboxamide (CID 126598037) is (1R,3S,4S,11S)-4-(dimethylamino)-N-(2,2-dimethylpropyl)-18-fluoro-11,14,16-trihydroxy-10,12-dioxo-8-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-17-carboxamide.
What is the SMILES notation for (1R,3S,4S,11S)-4-(dimethylamino)-N-(2,2-dimethylpropyl)-18-fluoro-11,14,16-trihydroxy-10,12-dioxo-8-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-17-carboxamide?
The canonical SMILES for (1R,3S,4S,11S)-4-(dimethylamino)-N-(2,2-dimethylpropyl)-18-fluoro-11,14,16-trihydroxy-10,12-dioxo-8-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-17-carboxamide is CN(C)[C@@H]1c2onc(OCc3ccccc3)c2C(=O)[C@@]2(O)C(=O)C3=C(O)c4c(cc(F)c(C(=O)NCC(C)(C)C)c4O)C[C@H]3C[C@@H]12.
What is the InChIKey of (1R,3S,4S,11S)-4-(dimethylamino)-N-(2,2-dimethylpropyl)-18-fluoro-11,14,16-trihydroxy-10,12-dioxo-8-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-17-carboxamide?
The InChIKey is NFBANPLIRZXPNQ-ZJTLOKHHSA-N. The full InChI is InChI=1S/C34H36FN3O8/c1-33(2,3)15-36-31(43)23-20(35)13-18-11-17-12-19-25(38(4)5)28-24(32(37-46-28)45-14-16-9-7-6-8-10-16)30(42)34(19,44)29(41)22(17)26(39)21(18)27(23)40/h6-10,13,17,19,25,39-40,44H,11-12,14-15H2,1-5H3,(H,36,43)/t17-,19-,25-,34-/m0/s1.
What are the key properties of (1R,3S,4S,11S)-4-(dimethylamino)-N-(2,2-dimethylpropyl)-18-fluoro-11,14,16-trihydroxy-10,12-dioxo-8-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-17-carboxamide?
(1R,3S,4S,11S)-4-(dimethylamino)-N-(2,2-dimethylpropyl)-18-fluoro-11,14,16-trihydroxy-10,12-dioxo-8-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-17-carboxamide has a molecular weight of 633.67 g/mol, XLogP of 4.13, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S,11S)-4-(dimethylamino)-N-(2,2-dimethylpropyl)-18-fluoro-11,14,16-trihydroxy-10,12-dioxo-8-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-17-carboxamide is sourced from PubChem (CID 126598037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).