(12Z,15S)-23-amino-6,21-bis(trifluoromethyl)-26-oxa-3,4,8,19,24-pentazapentacyclo[18.3.1.12,5.17,11.015,19]hexacosa-1(23),2,4,7,9,11(25),12,20(24),21-nonaen-6-ol

C22H18F6N6O2 — CID 163376857

IUPAC(12Z,15S)-23-amino-6,21-bis(trifluoromethyl)-26-oxa-3,4,8,19,24-pentazapentacyclo[18.3.1.12,5.17,11.015,19]hexacosa-1(23),2,4,7,9,11(25),12,20(24),21-nonaen-6-ol
SMILESNc1cc(C(F)(F)F)c2nc1-c1nnc(o1)C(O)(C(F)(F)F)c1cc(ccn1)/C=C\C[C@@H]1CCCN21
InChIInChI=1S/C22H18F6N6O2/c23-21(24,25)13-10-14(29)16-18-32-33-19(36-18)20(35,22(26,27)28)15-9-11(6-7-30-15)3-1-4-12-5-2-8-34(12)17(13)31-16/h1,3,6-7,9-10,12,35H,2,4-5,8,29H2/b3-1-/t12-,20?/m1/s1
InChIKeyRWTFOVAIZXKQLY-WZNCEGELSA-N
MW512.41 g/mol
LogP4.31
Rot. Bonds

About (12Z,15S)-23-amino-6,21-bis(trifluoromethyl)-26-oxa-3,4,8,19,24-pentazapentacyclo[18.3.1.12,5.17,11.015,19]hexacosa-1(23),2,4,7,9,11(25),12,20(24),21-nonaen-6-ol

(12Z,15S)-23-amino-6,21-bis(trifluoromethyl)-26-oxa-3,4,8,19,24-pentazapentacyclo[18.3.1.12,5.17,11.015,19]hexacosa-1(23),2,4,7,9,11(25),12,20(24),21-nonaen-6-ol (PubChem CID 163376857) has the molecular formula C22H18F6N6O2 and a molecular weight of 512.41 g/mol. Its IUPAC name is (12Z,15S)-23-amino-6,21-bis(trifluoromethyl)-26-oxa-3,4,8,19,24-pentazapentacyclo[18.3.1.12,5.17,11.015,19]hexacosa-1(23),2,4,7,9,11(25),12,20(24),21-nonaen-6-ol.

Molecular Properties

Compound Name(12Z,15S)-23-amino-6,21-bis(trifluoromethyl)-26-oxa-3,4,8,19,24-pentazapentacyclo[18.3.1.12,5.17,11.015,19]hexacosa-1(23),2,4,7,9,11(25),12,20(24),21-nonaen-6-ol
PubChem CID163376857
Molecular FormulaC22H18F6N6O2
Molecular Weight512.41 g/mol
Exact Mass512.14
IUPAC Name(12Z,15S)-23-amino-6,21-bis(trifluoromethyl)-26-oxa-3,4,8,19,24-pentazapentacyclo[18.3.1.12,5.17,11.015,19]hexacosa-1(23),2,4,7,9,11(25),12,20(24),21-nonaen-6-ol
SMILESNc1cc(C(F)(F)F)c2nc1-c1nnc(o1)C(O)(C(F)(F)F)c1cc(ccn1)/C=C\C[C@@H]1CCCN21
InChIInChI=1S/C22H18F6N6O2/c23-21(24,25)13-10-14(29)16-18-32-33-19(36-18)20(35,22(26,27)28)15-9-11(6-7-30-15)3-1-4-12-5-2-8-34(12)17(13)31-16/h1,3,6-7,9-10,12,35H,2,4-5,8,29H2/b3-1-/t12-,20?/m1/s1
InChIKeyRWTFOVAIZXKQLY-WZNCEGELSA-N
XLogP4.31
TPSA114.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.41
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (12Z,15S)-23-amino-6,21-bis(trifluoromethyl)-26-oxa-3,4,8,19,24-pentazapentacyclo[18.3.1.12,5.17,11.015,19]hexacosa-1(23),2,4,7,9,11(25),12,20(24),21-nonaen-6-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (12Z,15S)-23-amino-6,21-bis(trifluoromethyl)-26-oxa-3,4,8,19,24-pentazapentacyclo[18.3.1.12,5.17,11.015,19]hexacosa-1(23),2,4,7,9,11(25),12,20(24),21-nonaen-6-ol?
The IUPAC name of (12Z,15S)-23-amino-6,21-bis(trifluoromethyl)-26-oxa-3,4,8,19,24-pentazapentacyclo[18.3.1.12,5.17,11.015,19]hexacosa-1(23),2,4,7,9,11(25),12,20(24),21-nonaen-6-ol (CID 163376857) is (12Z,15S)-23-amino-6,21-bis(trifluoromethyl)-26-oxa-3,4,8,19,24-pentazapentacyclo[18.3.1.12,5.17,11.015,19]hexacosa-1(23),2,4,7,9,11(25),12,20(24),21-nonaen-6-ol.
What is the SMILES notation for (12Z,15S)-23-amino-6,21-bis(trifluoromethyl)-26-oxa-3,4,8,19,24-pentazapentacyclo[18.3.1.12,5.17,11.015,19]hexacosa-1(23),2,4,7,9,11(25),12,20(24),21-nonaen-6-ol?
The canonical SMILES for (12Z,15S)-23-amino-6,21-bis(trifluoromethyl)-26-oxa-3,4,8,19,24-pentazapentacyclo[18.3.1.12,5.17,11.015,19]hexacosa-1(23),2,4,7,9,11(25),12,20(24),21-nonaen-6-ol is Nc1cc(C(F)(F)F)c2nc1-c1nnc(o1)C(O)(C(F)(F)F)c1cc(ccn1)/C=C\C[C@@H]1CCCN21.
What is the InChIKey of (12Z,15S)-23-amino-6,21-bis(trifluoromethyl)-26-oxa-3,4,8,19,24-pentazapentacyclo[18.3.1.12,5.17,11.015,19]hexacosa-1(23),2,4,7,9,11(25),12,20(24),21-nonaen-6-ol?
The InChIKey is RWTFOVAIZXKQLY-WZNCEGELSA-N. The full InChI is InChI=1S/C22H18F6N6O2/c23-21(24,25)13-10-14(29)16-18-32-33-19(36-18)20(35,22(26,27)28)15-9-11(6-7-30-15)3-1-4-12-5-2-8-34(12)17(13)31-16/h1,3,6-7,9-10,12,35H,2,4-5,8,29H2/b3-1-/t12-,20?/m1/s1.
What are the key properties of (12Z,15S)-23-amino-6,21-bis(trifluoromethyl)-26-oxa-3,4,8,19,24-pentazapentacyclo[18.3.1.12,5.17,11.015,19]hexacosa-1(23),2,4,7,9,11(25),12,20(24),21-nonaen-6-ol?
(12Z,15S)-23-amino-6,21-bis(trifluoromethyl)-26-oxa-3,4,8,19,24-pentazapentacyclo[18.3.1.12,5.17,11.015,19]hexacosa-1(23),2,4,7,9,11(25),12,20(24),21-nonaen-6-ol has a molecular weight of 512.41 g/mol, XLogP of 4.31, 0 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (12Z,15S)-23-amino-6,21-bis(trifluoromethyl)-26-oxa-3,4,8,19,24-pentazapentacyclo[18.3.1.12,5.17,11.015,19]hexacosa-1(23),2,4,7,9,11(25),12,20(24),21-nonaen-6-ol is sourced from PubChem (CID 163376857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).