(8S,11S,14S)-5-fluoro-17-hydroxy-N-[(3S)-1-hydroxy-6-(methylamino)hexan-3-yl]-9-methyl-14-(methylamino)-11-[3-(methylamino)propyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide

C33H49FN6O5 — CID 58868976

IUPAC(8S,11S,14S)-5-fluoro-17-hydroxy-N-[(3S)-1-hydroxy-6-(methylamino)hexan-3-yl]-9-methyl-14-(methylamino)-11-[3-(methylamino)propyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide
SMILESCNCCC[C@@H](CCO)NC(=O)[C@@H]1Cc2cc(ccc2F)-c2ccc(O)c(c2)C[C@H](NC)C(=O)N[C@@H](CCCNC)C(=O)N1C
InChIInChI=1S/C33H49FN6O5/c1-35-14-5-7-25(13-16-41)38-32(44)29-20-23-17-21(9-11-26(23)34)22-10-12-30(42)24(18-22)19-28(37-3)31(43)39-27(8-6-15-36-2)33(45)40(29)4/h9-12,17-18,25,27-29,35-37,41-42H,5-8,13-16,19-20H2,1-4H3,(H,38,44)(H,39,43)/t25-,27-,28-,29-/m0/s1
InChIKeyFCRKCNDBSWZGHY-AMEOFWRWSA-N
MW628.79 g/mol
LogP1.06
Rot. Bonds13

About (8S,11S,14S)-5-fluoro-17-hydroxy-N-[(3S)-1-hydroxy-6-(methylamino)hexan-3-yl]-9-methyl-14-(methylamino)-11-[3-(methylamino)propyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide

(8S,11S,14S)-5-fluoro-17-hydroxy-N-[(3S)-1-hydroxy-6-(methylamino)hexan-3-yl]-9-methyl-14-(methylamino)-11-[3-(methylamino)propyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide (PubChem CID 58868976) has the molecular formula C33H49FN6O5 and a molecular weight of 628.79 g/mol. Its IUPAC name is (8S,11S,14S)-5-fluoro-17-hydroxy-N-[(3S)-1-hydroxy-6-(methylamino)hexan-3-yl]-9-methyl-14-(methylamino)-11-[3-(methylamino)propyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide.

Molecular Properties

Compound Name(8S,11S,14S)-5-fluoro-17-hydroxy-N-[(3S)-1-hydroxy-6-(methylamino)hexan-3-yl]-9-methyl-14-(methylamino)-11-[3-(methylamino)propyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide
PubChem CID58868976
Molecular FormulaC33H49FN6O5
Molecular Weight628.79 g/mol
Exact Mass628.37
IUPAC Name(8S,11S,14S)-5-fluoro-17-hydroxy-N-[(3S)-1-hydroxy-6-(methylamino)hexan-3-yl]-9-methyl-14-(methylamino)-11-[3-(methylamino)propyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide
SMILESCNCCC[C@@H](CCO)NC(=O)[C@@H]1Cc2cc(ccc2F)-c2ccc(O)c(c2)C[C@H](NC)C(=O)N[C@@H](CCCNC)C(=O)N1C
InChIInChI=1S/C33H49FN6O5/c1-35-14-5-7-25(13-16-41)38-32(44)29-20-23-17-21(9-11-26(23)34)22-10-12-30(42)24(18-22)19-28(37-3)31(43)39-27(8-6-15-36-2)33(45)40(29)4/h9-12,17-18,25,27-29,35-37,41-42H,5-8,13-16,19-20H2,1-4H3,(H,38,44)(H,39,43)/t25-,27-,28-,29-/m0/s1
InChIKeyFCRKCNDBSWZGHY-AMEOFWRWSA-N
XLogP1.06
TPSA155.06 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.79
LogP ≤ 51.06
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (8S,11S,14S)-5-fluoro-17-hydroxy-N-[(3S)-1-hydroxy-6-(methylamino)hexan-3-yl]-9-methyl-14-(methylamino)-11-[3-(methylamino)propyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,11S,14S)-5-fluoro-17-hydroxy-N-[(3S)-1-hydroxy-6-(methylamino)hexan-3-yl]-9-methyl-14-(methylamino)-11-[3-(methylamino)propyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide?
The IUPAC name of (8S,11S,14S)-5-fluoro-17-hydroxy-N-[(3S)-1-hydroxy-6-(methylamino)hexan-3-yl]-9-methyl-14-(methylamino)-11-[3-(methylamino)propyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide (CID 58868976) is (8S,11S,14S)-5-fluoro-17-hydroxy-N-[(3S)-1-hydroxy-6-(methylamino)hexan-3-yl]-9-methyl-14-(methylamino)-11-[3-(methylamino)propyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide.
What is the SMILES notation for (8S,11S,14S)-5-fluoro-17-hydroxy-N-[(3S)-1-hydroxy-6-(methylamino)hexan-3-yl]-9-methyl-14-(methylamino)-11-[3-(methylamino)propyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide?
The canonical SMILES for (8S,11S,14S)-5-fluoro-17-hydroxy-N-[(3S)-1-hydroxy-6-(methylamino)hexan-3-yl]-9-methyl-14-(methylamino)-11-[3-(methylamino)propyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide is CNCCC[C@@H](CCO)NC(=O)[C@@H]1Cc2cc(ccc2F)-c2ccc(O)c(c2)C[C@H](NC)C(=O)N[C@@H](CCCNC)C(=O)N1C.
What is the InChIKey of (8S,11S,14S)-5-fluoro-17-hydroxy-N-[(3S)-1-hydroxy-6-(methylamino)hexan-3-yl]-9-methyl-14-(methylamino)-11-[3-(methylamino)propyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide?
The InChIKey is FCRKCNDBSWZGHY-AMEOFWRWSA-N. The full InChI is InChI=1S/C33H49FN6O5/c1-35-14-5-7-25(13-16-41)38-32(44)29-20-23-17-21(9-11-26(23)34)22-10-12-30(42)24(18-22)19-28(37-3)31(43)39-27(8-6-15-36-2)33(45)40(29)4/h9-12,17-18,25,27-29,35-37,41-42H,5-8,13-16,19-20H2,1-4H3,(H,38,44)(H,39,43)/t25-,27-,28-,29-/m0/s1.
What are the key properties of (8S,11S,14S)-5-fluoro-17-hydroxy-N-[(3S)-1-hydroxy-6-(methylamino)hexan-3-yl]-9-methyl-14-(methylamino)-11-[3-(methylamino)propyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide?
(8S,11S,14S)-5-fluoro-17-hydroxy-N-[(3S)-1-hydroxy-6-(methylamino)hexan-3-yl]-9-methyl-14-(methylamino)-11-[3-(methylamino)propyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide has a molecular weight of 628.79 g/mol, XLogP of 1.06, 13 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,11S,14S)-5-fluoro-17-hydroxy-N-[(3S)-1-hydroxy-6-(methylamino)hexan-3-yl]-9-methyl-14-(methylamino)-11-[3-(methylamino)propyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide is sourced from PubChem (CID 58868976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).