(1R,3S,4S,11S)-8,16-dibutoxy-4-(dimethylamino)-17-[(2,2-dimethylpropylamino)methyl]-18,19-difluoro-11,14-dihydroxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15(20),16,18-hexaene-10,12-dione

C35H47F2N3O7 — CID 126597999

IUPAC(1R,3S,4S,11S)-8,16-dibutoxy-4-(dimethylamino)-17-[(2,2-dimethylpropylamino)methyl]-18,19-difluoro-11,14-dihydroxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15(20),16,18-hexaene-10,12-dione
SMILESCCCCOc1noc2c1C(=O)[C@@]1(O)C(=O)C3=C(O)c4c(c(F)c(F)c(CNCC(C)(C)C)c4OCCCC)C[C@H]3C[C@H]1[C@@H]2N(C)C
InChIInChI=1S/C35H47F2N3O7/c1-8-10-12-45-29-20(16-38-17-34(3,4)5)26(37)25(36)19-14-18-15-21-27(40(6)7)30-24(33(39-47-30)46-13-11-9-2)32(43)35(21,44)31(42)22(18)28(41)23(19)29/h18,21,27,38,41,44H,8-17H2,1-7H3/t18-,21-,27-,35-/m0/s1
InChIKeyNVANLZIZXAVXGU-IJSDFPDASA-N
MW659.77 g/mol
LogP5.71
Rot. Bonds12

About (1R,3S,4S,11S)-8,16-dibutoxy-4-(dimethylamino)-17-[(2,2-dimethylpropylamino)methyl]-18,19-difluoro-11,14-dihydroxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15(20),16,18-hexaene-10,12-dione

(1R,3S,4S,11S)-8,16-dibutoxy-4-(dimethylamino)-17-[(2,2-dimethylpropylamino)methyl]-18,19-difluoro-11,14-dihydroxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15(20),16,18-hexaene-10,12-dione (PubChem CID 126597999) has the molecular formula C35H47F2N3O7 and a molecular weight of 659.77 g/mol. Its IUPAC name is (1R,3S,4S,11S)-8,16-dibutoxy-4-(dimethylamino)-17-[(2,2-dimethylpropylamino)methyl]-18,19-difluoro-11,14-dihydroxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15(20),16,18-hexaene-10,12-dione.

Molecular Properties

Compound Name(1R,3S,4S,11S)-8,16-dibutoxy-4-(dimethylamino)-17-[(2,2-dimethylpropylamino)methyl]-18,19-difluoro-11,14-dihydroxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15(20),16,18-hexaene-10,12-dione
PubChem CID126597999
Molecular FormulaC35H47F2N3O7
Molecular Weight659.77 g/mol
Exact Mass659.34
IUPAC Name(1R,3S,4S,11S)-8,16-dibutoxy-4-(dimethylamino)-17-[(2,2-dimethylpropylamino)methyl]-18,19-difluoro-11,14-dihydroxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15(20),16,18-hexaene-10,12-dione
SMILESCCCCOc1noc2c1C(=O)[C@@]1(O)C(=O)C3=C(O)c4c(c(F)c(F)c(CNCC(C)(C)C)c4OCCCC)C[C@H]3C[C@H]1[C@@H]2N(C)C
InChIInChI=1S/C35H47F2N3O7/c1-8-10-12-45-29-20(16-38-17-34(3,4)5)26(37)25(36)19-14-18-15-21-27(40(6)7)30-24(33(39-47-30)46-13-11-9-2)32(43)35(21,44)31(42)22(18)28(41)23(19)29/h18,21,27,38,41,44H,8-17H2,1-7H3/t18-,21-,27-,35-/m0/s1
InChIKeyNVANLZIZXAVXGU-IJSDFPDASA-N
XLogP5.71
TPSA134.36 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.77
LogP ≤ 55.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (1R,3S,4S,11S)-8,16-dibutoxy-4-(dimethylamino)-17-[(2,2-dimethylpropylamino)methyl]-18,19-difluoro-11,14-dihydroxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15(20),16,18-hexaene-10,12-dione with MolForge

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Related Compounds

(1R,3S,4S,11S)-8,16-dibutoxy-4-(dimethylamino)-11,14-dihydroxy-18-(pyrrolidin-1-ylmethyl)-19-(trifluoromethyl)-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 126598130
(1R,3S,4S,11S)-17-amino-8,16-dibutoxy-11-[tert-butyl(dimethyl)silyl]oxy-4,19-bis(dimethylamino)-14-hydroxy-6-oxa-7,18-diazapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15(20),16,18-hexaene-10,12-dione
CID 90392132
(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
(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
butyl (1R,3S,4S,11S)-4-(dimethylamino)-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-carboxylate
CID 126598032
(1R,3S,4S,11S)-8,16-dibutoxy-11-[tert-butyl(dimethyl)silyl]oxy-4,19-bis(dimethylamino)-14-hydroxy-17-prop-2-enyl-6-oxa-7,18-diazapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15(20),16,18-hexaene-10,12-dione
CID 89402380
(1R,3S,4S,11S)-8,16-dibutoxy-11-[tert-butyl(dimethyl)silyl]oxy-4,19-bis(dimethylamino)-14-hydroxy-6-oxa-7,18-diazapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15(20),16,18-hexaene-10,12-dione
CID 90392123
(1R,3S,4S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-19-fluoro-14-hydroxy-18-[2-(methylamino)ethyl]-17-(2-methylpropylamino)-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-10,12-dione
CID 67817732
(1R,3S,4S,11S)-8,16-dibutoxy-11,14-dihydroxy-19-methoxy-4-propan-2-yl-17-(3-pyrrolidin-1-ylpropyl)-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 129033977
(4aS,8aS,9S)-3-butoxy-9-(dimethylamino)-4a-hydroxy-7-phenylsulfanyl-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-4,5-dione
CID 129289016
(1R,3S,4S,11S)-17-amino-4-[ethyl(prop-2-enyl)amino]-11,14-dihydroxy-8,16-bis(phenylmethoxy)-19-(trifluoromethoxy)-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 138509347
(4aR,11aR,12aS)-3-acetyl-1,10-bis(dimethylamino)-8-[(2,2-dimethylpropylamino)methyl]-4,4a,6,7-tetrahydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione
CID 158302301

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S,11S)-8,16-dibutoxy-4-(dimethylamino)-17-[(2,2-dimethylpropylamino)methyl]-18,19-difluoro-11,14-dihydroxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15(20),16,18-hexaene-10,12-dione?
The IUPAC name of (1R,3S,4S,11S)-8,16-dibutoxy-4-(dimethylamino)-17-[(2,2-dimethylpropylamino)methyl]-18,19-difluoro-11,14-dihydroxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15(20),16,18-hexaene-10,12-dione (CID 126597999) is (1R,3S,4S,11S)-8,16-dibutoxy-4-(dimethylamino)-17-[(2,2-dimethylpropylamino)methyl]-18,19-difluoro-11,14-dihydroxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15(20),16,18-hexaene-10,12-dione.
What is the SMILES notation for (1R,3S,4S,11S)-8,16-dibutoxy-4-(dimethylamino)-17-[(2,2-dimethylpropylamino)methyl]-18,19-difluoro-11,14-dihydroxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15(20),16,18-hexaene-10,12-dione?
The canonical SMILES for (1R,3S,4S,11S)-8,16-dibutoxy-4-(dimethylamino)-17-[(2,2-dimethylpropylamino)methyl]-18,19-difluoro-11,14-dihydroxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15(20),16,18-hexaene-10,12-dione is CCCCOc1noc2c1C(=O)[C@@]1(O)C(=O)C3=C(O)c4c(c(F)c(F)c(CNCC(C)(C)C)c4OCCCC)C[C@H]3C[C@H]1[C@@H]2N(C)C.
What is the InChIKey of (1R,3S,4S,11S)-8,16-dibutoxy-4-(dimethylamino)-17-[(2,2-dimethylpropylamino)methyl]-18,19-difluoro-11,14-dihydroxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15(20),16,18-hexaene-10,12-dione?
The InChIKey is NVANLZIZXAVXGU-IJSDFPDASA-N. The full InChI is InChI=1S/C35H47F2N3O7/c1-8-10-12-45-29-20(16-38-17-34(3,4)5)26(37)25(36)19-14-18-15-21-27(40(6)7)30-24(33(39-47-30)46-13-11-9-2)32(43)35(21,44)31(42)22(18)28(41)23(19)29/h18,21,27,38,41,44H,8-17H2,1-7H3/t18-,21-,27-,35-/m0/s1.
What are the key properties of (1R,3S,4S,11S)-8,16-dibutoxy-4-(dimethylamino)-17-[(2,2-dimethylpropylamino)methyl]-18,19-difluoro-11,14-dihydroxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15(20),16,18-hexaene-10,12-dione?
(1R,3S,4S,11S)-8,16-dibutoxy-4-(dimethylamino)-17-[(2,2-dimethylpropylamino)methyl]-18,19-difluoro-11,14-dihydroxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15(20),16,18-hexaene-10,12-dione has a molecular weight of 659.77 g/mol, XLogP of 5.71, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S,11S)-8,16-dibutoxy-4-(dimethylamino)-17-[(2,2-dimethylpropylamino)methyl]-18,19-difluoro-11,14-dihydroxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15(20),16,18-hexaene-10,12-dione is sourced from PubChem (CID 126597999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).