(1S,6S,12S,13R,14S,16R)-14-(dimethylamino)-9,11-difluoro-12,13-dihydroxy-6-methyl-N-pyridin-3-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-5-carboxamide

C27H35F2N3O4 — CID 90340461

IUPAC(1S,6S,12S,13R,14S,16R)-14-(dimethylamino)-9,11-difluoro-12,13-dihydroxy-6-methyl-N-pyridin-3-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-5-carboxamide
SMILESCN(C)[C@H]1C[C@@]23CC[C@]4(O2)C2CC=C(C(=O)Nc5cccnc5)[C@@]2(C)CCC4(F)CC3(F)[C@@H](O)[C@@H]1O
InChIInChI=1S/C27H35F2N3O4/c1-23-8-9-24(28)15-26(29)21(34)20(33)18(32(2)3)13-25(26)10-11-27(24,36-25)19(23)7-6-17(23)22(35)31-16-5-4-12-30-14-16/h4-6,12,14,18-21,33-34H,7-11,13,15H2,1-3H3,(H,31,35)/t18-,19?,20+,21-,23+,24?,25+,26?,27-/m0/s1
InChIKeyBTXRJCFHLAGFSM-WYZPLYGZSA-N
MW503.59 g/mol
LogP2.93
Rot. Bonds3

About (1S,6S,12S,13R,14S,16R)-14-(dimethylamino)-9,11-difluoro-12,13-dihydroxy-6-methyl-N-pyridin-3-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-5-carboxamide

(1S,6S,12S,13R,14S,16R)-14-(dimethylamino)-9,11-difluoro-12,13-dihydroxy-6-methyl-N-pyridin-3-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-5-carboxamide (PubChem CID 90340461) has the molecular formula C27H35F2N3O4 and a molecular weight of 503.59 g/mol. Its IUPAC name is (1S,6S,12S,13R,14S,16R)-14-(dimethylamino)-9,11-difluoro-12,13-dihydroxy-6-methyl-N-pyridin-3-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-5-carboxamide.

Molecular Properties

Compound Name(1S,6S,12S,13R,14S,16R)-14-(dimethylamino)-9,11-difluoro-12,13-dihydroxy-6-methyl-N-pyridin-3-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-5-carboxamide
PubChem CID90340461
Molecular FormulaC27H35F2N3O4
Molecular Weight503.59 g/mol
Exact Mass503.26
IUPAC Name(1S,6S,12S,13R,14S,16R)-14-(dimethylamino)-9,11-difluoro-12,13-dihydroxy-6-methyl-N-pyridin-3-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-5-carboxamide
SMILESCN(C)[C@H]1C[C@@]23CC[C@]4(O2)C2CC=C(C(=O)Nc5cccnc5)[C@@]2(C)CCC4(F)CC3(F)[C@@H](O)[C@@H]1O
InChIInChI=1S/C27H35F2N3O4/c1-23-8-9-24(28)15-26(29)21(34)20(33)18(32(2)3)13-25(26)10-11-27(24,36-25)19(23)7-6-17(23)22(35)31-16-5-4-12-30-14-16/h4-6,12,14,18-21,33-34H,7-11,13,15H2,1-3H3,(H,31,35)/t18-,19?,20+,21-,23+,24?,25+,26?,27-/m0/s1
InChIKeyBTXRJCFHLAGFSM-WYZPLYGZSA-N
XLogP2.93
TPSA94.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.59
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (1S,6S,12S,13R,14S,16R)-14-(dimethylamino)-9,11-difluoro-12,13-dihydroxy-6-methyl-N-pyridin-3-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,6S,12S,13R,14S,16R)-14-(dimethylamino)-9,11-difluoro-12,13-dihydroxy-6-methyl-N-pyridin-3-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-5-carboxamide?
The IUPAC name of (1S,6S,12S,13R,14S,16R)-14-(dimethylamino)-9,11-difluoro-12,13-dihydroxy-6-methyl-N-pyridin-3-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-5-carboxamide (CID 90340461) is (1S,6S,12S,13R,14S,16R)-14-(dimethylamino)-9,11-difluoro-12,13-dihydroxy-6-methyl-N-pyridin-3-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-5-carboxamide.
What is the SMILES notation for (1S,6S,12S,13R,14S,16R)-14-(dimethylamino)-9,11-difluoro-12,13-dihydroxy-6-methyl-N-pyridin-3-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-5-carboxamide?
The canonical SMILES for (1S,6S,12S,13R,14S,16R)-14-(dimethylamino)-9,11-difluoro-12,13-dihydroxy-6-methyl-N-pyridin-3-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-5-carboxamide is CN(C)[C@H]1C[C@@]23CC[C@]4(O2)C2CC=C(C(=O)Nc5cccnc5)[C@@]2(C)CCC4(F)CC3(F)[C@@H](O)[C@@H]1O.
What is the InChIKey of (1S,6S,12S,13R,14S,16R)-14-(dimethylamino)-9,11-difluoro-12,13-dihydroxy-6-methyl-N-pyridin-3-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-5-carboxamide?
The InChIKey is BTXRJCFHLAGFSM-WYZPLYGZSA-N. The full InChI is InChI=1S/C27H35F2N3O4/c1-23-8-9-24(28)15-26(29)21(34)20(33)18(32(2)3)13-25(26)10-11-27(24,36-25)19(23)7-6-17(23)22(35)31-16-5-4-12-30-14-16/h4-6,12,14,18-21,33-34H,7-11,13,15H2,1-3H3,(H,31,35)/t18-,19?,20+,21-,23+,24?,25+,26?,27-/m0/s1.
What are the key properties of (1S,6S,12S,13R,14S,16R)-14-(dimethylamino)-9,11-difluoro-12,13-dihydroxy-6-methyl-N-pyridin-3-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-5-carboxamide?
(1S,6S,12S,13R,14S,16R)-14-(dimethylamino)-9,11-difluoro-12,13-dihydroxy-6-methyl-N-pyridin-3-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-5-carboxamide has a molecular weight of 503.59 g/mol, XLogP of 2.93, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S,12S,13R,14S,16R)-14-(dimethylamino)-9,11-difluoro-12,13-dihydroxy-6-methyl-N-pyridin-3-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-5-carboxamide is sourced from PubChem (CID 90340461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).