(12R,15R,18S)-18-benzyl-6-fluoro-15-(hydroxymethyl)-14,17-dimethyl-12-(2-methylpropyl)-3-oxa-11,14,17,20,29,30,31-heptazatricyclo[27.2.1.04,9]dotriaconta-1(32),4(9),5,7,30-pentaene-10,13,16,19-tetrone

C38H52FN7O6 — CID 134353508

IUPAC(12R,15R,18S)-18-benzyl-6-fluoro-15-(hydroxymethyl)-14,17-dimethyl-12-(2-methylpropyl)-3-oxa-11,14,17,20,29,30,31-heptazatricyclo[27.2.1.04,9]dotriaconta-1(32),4(9),5,7,30-pentaene-10,13,16,19-tetrone
SMILESCC(C)C[C@H]1NC(=O)c2ccc(F)cc2OCc2cn(nn2)CCCCCCCCNC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](CO)N(C)C1=O
InChIInChI=1S/C38H52FN7O6/c1-26(2)20-31-37(50)45(4)33(24-47)38(51)44(3)32(21-27-14-10-9-11-15-27)36(49)40-18-12-7-5-6-8-13-19-46-23-29(42-43-46)25-52-34-22-28(39)16-17-30(34)35(48)41-31/h9-11,14-17,22-23,26,31-33,47H,5-8,12-13,18-21,24-25H2,1-4H3,(H,40,49)(H,41,48)/t31-,32+,33-/m1/s1
InChIKeyMNRXIUOIBZRDBZ-XKKJXBDVSA-N
MW721.88 g/mol
LogP3.50
Rot. Bonds5

About (12R,15R,18S)-18-benzyl-6-fluoro-15-(hydroxymethyl)-14,17-dimethyl-12-(2-methylpropyl)-3-oxa-11,14,17,20,29,30,31-heptazatricyclo[27.2.1.04,9]dotriaconta-1(32),4(9),5,7,30-pentaene-10,13,16,19-tetrone

(12R,15R,18S)-18-benzyl-6-fluoro-15-(hydroxymethyl)-14,17-dimethyl-12-(2-methylpropyl)-3-oxa-11,14,17,20,29,30,31-heptazatricyclo[27.2.1.04,9]dotriaconta-1(32),4(9),5,7,30-pentaene-10,13,16,19-tetrone (PubChem CID 134353508) has the molecular formula C38H52FN7O6 and a molecular weight of 721.88 g/mol. Its IUPAC name is (12R,15R,18S)-18-benzyl-6-fluoro-15-(hydroxymethyl)-14,17-dimethyl-12-(2-methylpropyl)-3-oxa-11,14,17,20,29,30,31-heptazatricyclo[27.2.1.04,9]dotriaconta-1(32),4(9),5,7,30-pentaene-10,13,16,19-tetrone.

Molecular Properties

Compound Name(12R,15R,18S)-18-benzyl-6-fluoro-15-(hydroxymethyl)-14,17-dimethyl-12-(2-methylpropyl)-3-oxa-11,14,17,20,29,30,31-heptazatricyclo[27.2.1.04,9]dotriaconta-1(32),4(9),5,7,30-pentaene-10,13,16,19-tetrone
PubChem CID134353508
Molecular FormulaC38H52FN7O6
Molecular Weight721.88 g/mol
Exact Mass721.40
IUPAC Name(12R,15R,18S)-18-benzyl-6-fluoro-15-(hydroxymethyl)-14,17-dimethyl-12-(2-methylpropyl)-3-oxa-11,14,17,20,29,30,31-heptazatricyclo[27.2.1.04,9]dotriaconta-1(32),4(9),5,7,30-pentaene-10,13,16,19-tetrone
SMILESCC(C)C[C@H]1NC(=O)c2ccc(F)cc2OCc2cn(nn2)CCCCCCCCNC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](CO)N(C)C1=O
InChIInChI=1S/C38H52FN7O6/c1-26(2)20-31-37(50)45(4)33(24-47)38(51)44(3)32(21-27-14-10-9-11-15-27)36(49)40-18-12-7-5-6-8-13-19-46-23-29(42-43-46)25-52-34-22-28(39)16-17-30(34)35(48)41-31/h9-11,14-17,22-23,26,31-33,47H,5-8,12-13,18-21,24-25H2,1-4H3,(H,40,49)(H,41,48)/t31-,32+,33-/m1/s1
InChIKeyMNRXIUOIBZRDBZ-XKKJXBDVSA-N
XLogP3.50
TPSA158.99 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500721.88
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (12R,15R,18S)-18-benzyl-6-fluoro-15-(hydroxymethyl)-14,17-dimethyl-12-(2-methylpropyl)-3-oxa-11,14,17,20,29,30,31-heptazatricyclo[27.2.1.04,9]dotriaconta-1(32),4(9),5,7,30-pentaene-10,13,16,19-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (12R,15R,18S)-18-benzyl-6-fluoro-15-(hydroxymethyl)-14,17-dimethyl-12-(2-methylpropyl)-3-oxa-11,14,17,20,29,30,31-heptazatricyclo[27.2.1.04,9]dotriaconta-1(32),4(9),5,7,30-pentaene-10,13,16,19-tetrone?
The IUPAC name of (12R,15R,18S)-18-benzyl-6-fluoro-15-(hydroxymethyl)-14,17-dimethyl-12-(2-methylpropyl)-3-oxa-11,14,17,20,29,30,31-heptazatricyclo[27.2.1.04,9]dotriaconta-1(32),4(9),5,7,30-pentaene-10,13,16,19-tetrone (CID 134353508) is (12R,15R,18S)-18-benzyl-6-fluoro-15-(hydroxymethyl)-14,17-dimethyl-12-(2-methylpropyl)-3-oxa-11,14,17,20,29,30,31-heptazatricyclo[27.2.1.04,9]dotriaconta-1(32),4(9),5,7,30-pentaene-10,13,16,19-tetrone.
What is the SMILES notation for (12R,15R,18S)-18-benzyl-6-fluoro-15-(hydroxymethyl)-14,17-dimethyl-12-(2-methylpropyl)-3-oxa-11,14,17,20,29,30,31-heptazatricyclo[27.2.1.04,9]dotriaconta-1(32),4(9),5,7,30-pentaene-10,13,16,19-tetrone?
The canonical SMILES for (12R,15R,18S)-18-benzyl-6-fluoro-15-(hydroxymethyl)-14,17-dimethyl-12-(2-methylpropyl)-3-oxa-11,14,17,20,29,30,31-heptazatricyclo[27.2.1.04,9]dotriaconta-1(32),4(9),5,7,30-pentaene-10,13,16,19-tetrone is CC(C)C[C@H]1NC(=O)c2ccc(F)cc2OCc2cn(nn2)CCCCCCCCNC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](CO)N(C)C1=O.
What is the InChIKey of (12R,15R,18S)-18-benzyl-6-fluoro-15-(hydroxymethyl)-14,17-dimethyl-12-(2-methylpropyl)-3-oxa-11,14,17,20,29,30,31-heptazatricyclo[27.2.1.04,9]dotriaconta-1(32),4(9),5,7,30-pentaene-10,13,16,19-tetrone?
The InChIKey is MNRXIUOIBZRDBZ-XKKJXBDVSA-N. The full InChI is InChI=1S/C38H52FN7O6/c1-26(2)20-31-37(50)45(4)33(24-47)38(51)44(3)32(21-27-14-10-9-11-15-27)36(49)40-18-12-7-5-6-8-13-19-46-23-29(42-43-46)25-52-34-22-28(39)16-17-30(34)35(48)41-31/h9-11,14-17,22-23,26,31-33,47H,5-8,12-13,18-21,24-25H2,1-4H3,(H,40,49)(H,41,48)/t31-,32+,33-/m1/s1.
What are the key properties of (12R,15R,18S)-18-benzyl-6-fluoro-15-(hydroxymethyl)-14,17-dimethyl-12-(2-methylpropyl)-3-oxa-11,14,17,20,29,30,31-heptazatricyclo[27.2.1.04,9]dotriaconta-1(32),4(9),5,7,30-pentaene-10,13,16,19-tetrone?
(12R,15R,18S)-18-benzyl-6-fluoro-15-(hydroxymethyl)-14,17-dimethyl-12-(2-methylpropyl)-3-oxa-11,14,17,20,29,30,31-heptazatricyclo[27.2.1.04,9]dotriaconta-1(32),4(9),5,7,30-pentaene-10,13,16,19-tetrone has a molecular weight of 721.88 g/mol, XLogP of 3.50, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (12R,15R,18S)-18-benzyl-6-fluoro-15-(hydroxymethyl)-14,17-dimethyl-12-(2-methylpropyl)-3-oxa-11,14,17,20,29,30,31-heptazatricyclo[27.2.1.04,9]dotriaconta-1(32),4(9),5,7,30-pentaene-10,13,16,19-tetrone is sourced from PubChem (CID 134353508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).