(2R,4R,6R,7R,9R,14R)-4-(fluoromethyl)-6-hydroxy-9-methoxy-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one;[(2R,4R,6R,7R,9R,14R)-4-(fluoromethyl)-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4S)-1-azabicyclo[2.2.1]heptane-3-carbonyl]carbamate

C48H76F2N2O8 — CID 161122818

IUPAC(2R,4R,6R,7R,9R,14R)-4-(fluoromethyl)-6-hydroxy-9-methoxy-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one;[(2R,4R,6R,7R,9R,14R)-4-(fluoromethyl)-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4S)-1-azabicyclo[2.2.1]heptane-3-carbonyl]carbamate
SMILESCOC1CCC23CC[C@@H](C)[C@](C)(C12)[C@H](O)C[C@@](C)(CF)C(=O)[C@@H]3C.COC1CCC23CC[C@@H](C)[C@](C)(C12)[C@H](OC(=O)NC(=O)[C@H]1CN2CC[C@@H]1C2)C[C@@](C)(CF)C(=O)[C@@H]3C
InChIInChI=1S/C28H43FN2O5.C20H33FO3/c1-16-6-9-28-10-7-20(35-5)22(28)27(16,4)21(12-26(3,15-29)23(32)17(28)2)36-25(34)30-24(33)19-14-31-11-8-18(19)13-31;1-12-6-8-20-9-7-14(24-5)16(20)19(12,4)15(22)10-18(3,11-21)17(23)13(20)2/h16-22H,6-15H2,1-5H3,(H,30,33,34);12-16,22H,6-11H2,1-5H3/t16-,17+,18-,19+,20?,21-,22?,26+,27+,28?;12-,13+,14?,15-,16?,18+,19+,20?/m11/s1
InChIKeyULEFQDPCTLXUHF-VWLWUUPESA-N
MW847.14 g/mol
LogP7.77
Rot. Bonds6

About (2R,4R,6R,7R,9R,14R)-4-(fluoromethyl)-6-hydroxy-9-methoxy-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one;[(2R,4R,6R,7R,9R,14R)-4-(fluoromethyl)-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4S)-1-azabicyclo[2.2.1]heptane-3-carbonyl]carbamate

(2R,4R,6R,7R,9R,14R)-4-(fluoromethyl)-6-hydroxy-9-methoxy-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one;[(2R,4R,6R,7R,9R,14R)-4-(fluoromethyl)-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4S)-1-azabicyclo[2.2.1]heptane-3-carbonyl]carbamate (PubChem CID 161122818) has the molecular formula C48H76F2N2O8 and a molecular weight of 847.14 g/mol. Its IUPAC name is (2R,4R,6R,7R,9R,14R)-4-(fluoromethyl)-6-hydroxy-9-methoxy-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one;[(2R,4R,6R,7R,9R,14R)-4-(fluoromethyl)-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4S)-1-azabicyclo[2.2.1]heptane-3-carbonyl]carbamate.

Molecular Properties

Compound Name(2R,4R,6R,7R,9R,14R)-4-(fluoromethyl)-6-hydroxy-9-methoxy-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one;[(2R,4R,6R,7R,9R,14R)-4-(fluoromethyl)-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4S)-1-azabicyclo[2.2.1]heptane-3-carbonyl]carbamate
PubChem CID161122818
Molecular FormulaC48H76F2N2O8
Molecular Weight847.14 g/mol
Exact Mass846.56
IUPAC Name(2R,4R,6R,7R,9R,14R)-4-(fluoromethyl)-6-hydroxy-9-methoxy-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one;[(2R,4R,6R,7R,9R,14R)-4-(fluoromethyl)-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4S)-1-azabicyclo[2.2.1]heptane-3-carbonyl]carbamate
SMILESCOC1CCC23CC[C@@H](C)[C@](C)(C12)[C@H](O)C[C@@](C)(CF)C(=O)[C@@H]3C.COC1CCC23CC[C@@H](C)[C@](C)(C12)[C@H](OC(=O)NC(=O)[C@H]1CN2CC[C@@H]1C2)C[C@@](C)(CF)C(=O)[C@@H]3C
InChIInChI=1S/C28H43FN2O5.C20H33FO3/c1-16-6-9-28-10-7-20(35-5)22(28)27(16,4)21(12-26(3,15-29)23(32)17(28)2)36-25(34)30-24(33)19-14-31-11-8-18(19)13-31;1-12-6-8-20-9-7-14(24-5)16(20)19(12,4)15(22)10-18(3,11-21)17(23)13(20)2/h16-22H,6-15H2,1-5H3,(H,30,33,34);12-16,22H,6-11H2,1-5H3/t16-,17+,18-,19+,20?,21-,22?,26+,27+,28?;12-,13+,14?,15-,16?,18+,19+,20?/m11/s1
InChIKeyULEFQDPCTLXUHF-VWLWUUPESA-N
XLogP7.77
TPSA131.47 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.14
LogP ≤ 57.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2R,4R,6R,7R,9R,14R)-4-(fluoromethyl)-6-hydroxy-9-methoxy-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one;[(2R,4R,6R,7R,9R,14R)-4-(fluoromethyl)-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4S)-1-azabicyclo[2.2.1]heptane-3-carbonyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4R,6R,7R,9R,14R)-4-(fluoromethyl)-6-hydroxy-9-methoxy-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one;[(2R,4R,6R,7R,9R,14R)-4-(fluoromethyl)-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4S)-1-azabicyclo[2.2.1]heptane-3-carbonyl]carbamate?
The IUPAC name of (2R,4R,6R,7R,9R,14R)-4-(fluoromethyl)-6-hydroxy-9-methoxy-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one;[(2R,4R,6R,7R,9R,14R)-4-(fluoromethyl)-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4S)-1-azabicyclo[2.2.1]heptane-3-carbonyl]carbamate (CID 161122818) is (2R,4R,6R,7R,9R,14R)-4-(fluoromethyl)-6-hydroxy-9-methoxy-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one;[(2R,4R,6R,7R,9R,14R)-4-(fluoromethyl)-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4S)-1-azabicyclo[2.2.1]heptane-3-carbonyl]carbamate.
What is the SMILES notation for (2R,4R,6R,7R,9R,14R)-4-(fluoromethyl)-6-hydroxy-9-methoxy-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one;[(2R,4R,6R,7R,9R,14R)-4-(fluoromethyl)-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4S)-1-azabicyclo[2.2.1]heptane-3-carbonyl]carbamate?
The canonical SMILES for (2R,4R,6R,7R,9R,14R)-4-(fluoromethyl)-6-hydroxy-9-methoxy-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one;[(2R,4R,6R,7R,9R,14R)-4-(fluoromethyl)-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4S)-1-azabicyclo[2.2.1]heptane-3-carbonyl]carbamate is COC1CCC23CC[C@@H](C)[C@](C)(C12)[C@H](O)C[C@@](C)(CF)C(=O)[C@@H]3C.COC1CCC23CC[C@@H](C)[C@](C)(C12)[C@H](OC(=O)NC(=O)[C@H]1CN2CC[C@@H]1C2)C[C@@](C)(CF)C(=O)[C@@H]3C.
What is the InChIKey of (2R,4R,6R,7R,9R,14R)-4-(fluoromethyl)-6-hydroxy-9-methoxy-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one;[(2R,4R,6R,7R,9R,14R)-4-(fluoromethyl)-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4S)-1-azabicyclo[2.2.1]heptane-3-carbonyl]carbamate?
The InChIKey is ULEFQDPCTLXUHF-VWLWUUPESA-N. The full InChI is InChI=1S/C28H43FN2O5.C20H33FO3/c1-16-6-9-28-10-7-20(35-5)22(28)27(16,4)21(12-26(3,15-29)23(32)17(28)2)36-25(34)30-24(33)19-14-31-11-8-18(19)13-31;1-12-6-8-20-9-7-14(24-5)16(20)19(12,4)15(22)10-18(3,11-21)17(23)13(20)2/h16-22H,6-15H2,1-5H3,(H,30,33,34);12-16,22H,6-11H2,1-5H3/t16-,17+,18-,19+,20?,21-,22?,26+,27+,28?;12-,13+,14?,15-,16?,18+,19+,20?/m11/s1.
What are the key properties of (2R,4R,6R,7R,9R,14R)-4-(fluoromethyl)-6-hydroxy-9-methoxy-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one;[(2R,4R,6R,7R,9R,14R)-4-(fluoromethyl)-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4S)-1-azabicyclo[2.2.1]heptane-3-carbonyl]carbamate?
(2R,4R,6R,7R,9R,14R)-4-(fluoromethyl)-6-hydroxy-9-methoxy-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one;[(2R,4R,6R,7R,9R,14R)-4-(fluoromethyl)-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4S)-1-azabicyclo[2.2.1]heptane-3-carbonyl]carbamate has a molecular weight of 847.14 g/mol, XLogP of 7.77, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,6R,7R,9R,14R)-4-(fluoromethyl)-6-hydroxy-9-methoxy-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one;[(2R,4R,6R,7R,9R,14R)-4-(fluoromethyl)-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4S)-1-azabicyclo[2.2.1]heptane-3-carbonyl]carbamate is sourced from PubChem (CID 161122818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).