(14S,19R)-16-acetyl-9-fluoro-27-[(14S,19R)-9-fluoro-21-oxo-3-oxa-2,11,16,20,24,25,28-heptazahexacyclo[20.5.2.02,6.07,12.014,19.025,29]nonacosa-1(28),7(12),8,10,22(29),23,26-heptaen-17-yl]-3,13-dioxa-2,11,16,20,24,25,28-heptazahexacyclo[20.5.2.02,6.07,12.014,19.025,29]nonacosa-1(28),7(12),8,10,22(29),23,26-heptaen-21-one

C43H42F2N14O6 — CID 155449384

IUPAC(14S,19R)-16-acetyl-9-fluoro-27-[(14S,19R)-9-fluoro-21-oxo-3-oxa-2,11,16,20,24,25,28-heptazahexacyclo[20.5.2.02,6.07,12.014,19.025,29]nonacosa-1(28),7(12),8,10,22(29),23,26-heptaen-17-yl]-3,13-dioxa-2,11,16,20,24,25,28-heptazahexacyclo[20.5.2.02,6.07,12.014,19.025,29]nonacosa-1(28),7(12),8,10,22(29),23,26-heptaen-21-one
SMILESCC(=O)N1CC[C@H]2NC(=O)c3cnn4cc(C5C[C@H]6NC(=O)c7cnn8ccc(nc78)N7OCCC7c7cc(F)cnc7C[C@H]6CN5)c(nc34)N3OCCC3c3cc(F)cnc3O[C@H]2C1
InChIInChI=1S/C43H42F2N14O6/c1-21(60)55-6-2-30-36(20-55)65-43-26(12-24(45)16-48-43)35-5-9-64-59(35)40-29(19-57-39(54-40)28(18-50-57)41(61)51-30)33-13-31-22(14-46-33)10-32-25(11-23(44)15-47-32)34-4-8-63-58(34)37-3-7-56-38(53-37)27(17-49-56)42(62)52-31/h3,7,11-12,15-19,22,30-31,33-36,46H,2,4-6,8-10,13-14,20H2,1H3,(H,51,61)(H,52,62)/t22-,30+,31+,33?,34?,35?,36-/m0/s1
InChIKeyIEJRZLHSYKZAPL-BSYWFMSTSA-N
MW888.90 g/mol
LogP2.72
Rot. Bonds1

About (14S,19R)-16-acetyl-9-fluoro-27-[(14S,19R)-9-fluoro-21-oxo-3-oxa-2,11,16,20,24,25,28-heptazahexacyclo[20.5.2.02,6.07,12.014,19.025,29]nonacosa-1(28),7(12),8,10,22(29),23,26-heptaen-17-yl]-3,13-dioxa-2,11,16,20,24,25,28-heptazahexacyclo[20.5.2.02,6.07,12.014,19.025,29]nonacosa-1(28),7(12),8,10,22(29),23,26-heptaen-21-one

(14S,19R)-16-acetyl-9-fluoro-27-[(14S,19R)-9-fluoro-21-oxo-3-oxa-2,11,16,20,24,25,28-heptazahexacyclo[20.5.2.02,6.07,12.014,19.025,29]nonacosa-1(28),7(12),8,10,22(29),23,26-heptaen-17-yl]-3,13-dioxa-2,11,16,20,24,25,28-heptazahexacyclo[20.5.2.02,6.07,12.014,19.025,29]nonacosa-1(28),7(12),8,10,22(29),23,26-heptaen-21-one (PubChem CID 155449384) has the molecular formula C43H42F2N14O6 and a molecular weight of 888.90 g/mol. Its IUPAC name is (14S,19R)-16-acetyl-9-fluoro-27-[(14S,19R)-9-fluoro-21-oxo-3-oxa-2,11,16,20,24,25,28-heptazahexacyclo[20.5.2.02,6.07,12.014,19.025,29]nonacosa-1(28),7(12),8,10,22(29),23,26-heptaen-17-yl]-3,13-dioxa-2,11,16,20,24,25,28-heptazahexacyclo[20.5.2.02,6.07,12.014,19.025,29]nonacosa-1(28),7(12),8,10,22(29),23,26-heptaen-21-one.

Molecular Properties

Compound Name(14S,19R)-16-acetyl-9-fluoro-27-[(14S,19R)-9-fluoro-21-oxo-3-oxa-2,11,16,20,24,25,28-heptazahexacyclo[20.5.2.02,6.07,12.014,19.025,29]nonacosa-1(28),7(12),8,10,22(29),23,26-heptaen-17-yl]-3,13-dioxa-2,11,16,20,24,25,28-heptazahexacyclo[20.5.2.02,6.07,12.014,19.025,29]nonacosa-1(28),7(12),8,10,22(29),23,26-heptaen-21-one
PubChem CID155449384
Molecular FormulaC43H42F2N14O6
Molecular Weight888.90 g/mol
Exact Mass888.34
IUPAC Name(14S,19R)-16-acetyl-9-fluoro-27-[(14S,19R)-9-fluoro-21-oxo-3-oxa-2,11,16,20,24,25,28-heptazahexacyclo[20.5.2.02,6.07,12.014,19.025,29]nonacosa-1(28),7(12),8,10,22(29),23,26-heptaen-17-yl]-3,13-dioxa-2,11,16,20,24,25,28-heptazahexacyclo[20.5.2.02,6.07,12.014,19.025,29]nonacosa-1(28),7(12),8,10,22(29),23,26-heptaen-21-one
SMILESCC(=O)N1CC[C@H]2NC(=O)c3cnn4cc(C5C[C@H]6NC(=O)c7cnn8ccc(nc78)N7OCCC7c7cc(F)cnc7C[C@H]6CN5)c(nc34)N3OCCC3c3cc(F)cnc3O[C@H]2C1
InChIInChI=1S/C43H42F2N14O6/c1-21(60)55-6-2-30-36(20-55)65-43-26(12-24(45)16-48-43)35-5-9-64-59(35)40-29(19-57-39(54-40)28(18-50-57)41(61)51-30)33-13-31-22(14-46-33)10-32-25(11-23(44)15-47-32)34-4-8-63-58(34)37-3-7-56-38(53-37)27(17-49-56)42(62)52-31/h3,7,11-12,15-19,22,30-31,33-36,46H,2,4-6,8-10,13-14,20H2,1H3,(H,51,61)(H,52,62)/t22-,30+,31+,33?,34?,35?,36-/m0/s1
InChIKeyIEJRZLHSYKZAPL-BSYWFMSTSA-N
XLogP2.72
TPSA210.87 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds1
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500888.90
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Analyze (14S,19R)-16-acetyl-9-fluoro-27-[(14S,19R)-9-fluoro-21-oxo-3-oxa-2,11,16,20,24,25,28-heptazahexacyclo[20.5.2.02,6.07,12.014,19.025,29]nonacosa-1(28),7(12),8,10,22(29),23,26-heptaen-17-yl]-3,13-dioxa-2,11,16,20,24,25,28-heptazahexacyclo[20.5.2.02,6.07,12.014,19.025,29]nonacosa-1(28),7(12),8,10,22(29),23,26-heptaen-21-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (14S,19R)-16-acetyl-9-fluoro-27-[(14S,19R)-9-fluoro-21-oxo-3-oxa-2,11,16,20,24,25,28-heptazahexacyclo[20.5.2.02,6.07,12.014,19.025,29]nonacosa-1(28),7(12),8,10,22(29),23,26-heptaen-17-yl]-3,13-dioxa-2,11,16,20,24,25,28-heptazahexacyclo[20.5.2.02,6.07,12.014,19.025,29]nonacosa-1(28),7(12),8,10,22(29),23,26-heptaen-21-one?
The IUPAC name of (14S,19R)-16-acetyl-9-fluoro-27-[(14S,19R)-9-fluoro-21-oxo-3-oxa-2,11,16,20,24,25,28-heptazahexacyclo[20.5.2.02,6.07,12.014,19.025,29]nonacosa-1(28),7(12),8,10,22(29),23,26-heptaen-17-yl]-3,13-dioxa-2,11,16,20,24,25,28-heptazahexacyclo[20.5.2.02,6.07,12.014,19.025,29]nonacosa-1(28),7(12),8,10,22(29),23,26-heptaen-21-one (CID 155449384) is (14S,19R)-16-acetyl-9-fluoro-27-[(14S,19R)-9-fluoro-21-oxo-3-oxa-2,11,16,20,24,25,28-heptazahexacyclo[20.5.2.02,6.07,12.014,19.025,29]nonacosa-1(28),7(12),8,10,22(29),23,26-heptaen-17-yl]-3,13-dioxa-2,11,16,20,24,25,28-heptazahexacyclo[20.5.2.02,6.07,12.014,19.025,29]nonacosa-1(28),7(12),8,10,22(29),23,26-heptaen-21-one.
What is the SMILES notation for (14S,19R)-16-acetyl-9-fluoro-27-[(14S,19R)-9-fluoro-21-oxo-3-oxa-2,11,16,20,24,25,28-heptazahexacyclo[20.5.2.02,6.07,12.014,19.025,29]nonacosa-1(28),7(12),8,10,22(29),23,26-heptaen-17-yl]-3,13-dioxa-2,11,16,20,24,25,28-heptazahexacyclo[20.5.2.02,6.07,12.014,19.025,29]nonacosa-1(28),7(12),8,10,22(29),23,26-heptaen-21-one?
The canonical SMILES for (14S,19R)-16-acetyl-9-fluoro-27-[(14S,19R)-9-fluoro-21-oxo-3-oxa-2,11,16,20,24,25,28-heptazahexacyclo[20.5.2.02,6.07,12.014,19.025,29]nonacosa-1(28),7(12),8,10,22(29),23,26-heptaen-17-yl]-3,13-dioxa-2,11,16,20,24,25,28-heptazahexacyclo[20.5.2.02,6.07,12.014,19.025,29]nonacosa-1(28),7(12),8,10,22(29),23,26-heptaen-21-one is CC(=O)N1CC[C@H]2NC(=O)c3cnn4cc(C5C[C@H]6NC(=O)c7cnn8ccc(nc78)N7OCCC7c7cc(F)cnc7C[C@H]6CN5)c(nc34)N3OCCC3c3cc(F)cnc3O[C@H]2C1.
What is the InChIKey of (14S,19R)-16-acetyl-9-fluoro-27-[(14S,19R)-9-fluoro-21-oxo-3-oxa-2,11,16,20,24,25,28-heptazahexacyclo[20.5.2.02,6.07,12.014,19.025,29]nonacosa-1(28),7(12),8,10,22(29),23,26-heptaen-17-yl]-3,13-dioxa-2,11,16,20,24,25,28-heptazahexacyclo[20.5.2.02,6.07,12.014,19.025,29]nonacosa-1(28),7(12),8,10,22(29),23,26-heptaen-21-one?
The InChIKey is IEJRZLHSYKZAPL-BSYWFMSTSA-N. The full InChI is InChI=1S/C43H42F2N14O6/c1-21(60)55-6-2-30-36(20-55)65-43-26(12-24(45)16-48-43)35-5-9-64-59(35)40-29(19-57-39(54-40)28(18-50-57)41(61)51-30)33-13-31-22(14-46-33)10-32-25(11-23(44)15-47-32)34-4-8-63-58(34)37-3-7-56-38(53-37)27(17-49-56)42(62)52-31/h3,7,11-12,15-19,22,30-31,33-36,46H,2,4-6,8-10,13-14,20H2,1H3,(H,51,61)(H,52,62)/t22-,30+,31+,33?,34?,35?,36-/m0/s1.
What are the key properties of (14S,19R)-16-acetyl-9-fluoro-27-[(14S,19R)-9-fluoro-21-oxo-3-oxa-2,11,16,20,24,25,28-heptazahexacyclo[20.5.2.02,6.07,12.014,19.025,29]nonacosa-1(28),7(12),8,10,22(29),23,26-heptaen-17-yl]-3,13-dioxa-2,11,16,20,24,25,28-heptazahexacyclo[20.5.2.02,6.07,12.014,19.025,29]nonacosa-1(28),7(12),8,10,22(29),23,26-heptaen-21-one?
(14S,19R)-16-acetyl-9-fluoro-27-[(14S,19R)-9-fluoro-21-oxo-3-oxa-2,11,16,20,24,25,28-heptazahexacyclo[20.5.2.02,6.07,12.014,19.025,29]nonacosa-1(28),7(12),8,10,22(29),23,26-heptaen-17-yl]-3,13-dioxa-2,11,16,20,24,25,28-heptazahexacyclo[20.5.2.02,6.07,12.014,19.025,29]nonacosa-1(28),7(12),8,10,22(29),23,26-heptaen-21-one has a molecular weight of 888.90 g/mol, XLogP of 2.72, 1 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (14S,19R)-16-acetyl-9-fluoro-27-[(14S,19R)-9-fluoro-21-oxo-3-oxa-2,11,16,20,24,25,28-heptazahexacyclo[20.5.2.02,6.07,12.014,19.025,29]nonacosa-1(28),7(12),8,10,22(29),23,26-heptaen-17-yl]-3,13-dioxa-2,11,16,20,24,25,28-heptazahexacyclo[20.5.2.02,6.07,12.014,19.025,29]nonacosa-1(28),7(12),8,10,22(29),23,26-heptaen-21-one is sourced from PubChem (CID 155449384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).