(3R,4R)-3-benzyl-1-(3-ethyl-9,11,11-trimethyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl)-4-hydroxy-6-[1-(3-methylphenyl)cyclopropyl]hexan-1-one

C38H46N2O4S — CID 158394360

IUPAC(3R,4R)-3-benzyl-1-(3-ethyl-9,11,11-trimethyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl)-4-hydroxy-6-[1-(3-methylphenyl)cyclopropyl]hexan-1-one
SMILESCCc1cn2c3c(cc(C(=O)C[C@@H](Cc4ccccc4)[C@H](O)CCC4(c5cccc(C)c5)CC4)cc13)N(C)S(=O)(=O)C(C)(C)C2
InChIInChI=1S/C38H46N2O4S/c1-6-28-24-40-25-37(3,4)45(43,44)39(5)33-22-30(21-32(28)36(33)40)35(42)23-29(20-27-12-8-7-9-13-27)34(41)15-16-38(17-18-38)31-14-10-11-26(2)19-31/h7-14,19,21-22,24,29,34,41H,6,15-18,20,23,25H2,1-5H3/t29-,34-/m1/s1
InChIKeyTYBQTWZKOGQWOL-ANHUGMMASA-N
MW626.86 g/mol
LogP7.37
Rot. Bonds11

About (3R,4R)-3-benzyl-1-(3-ethyl-9,11,11-trimethyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl)-4-hydroxy-6-[1-(3-methylphenyl)cyclopropyl]hexan-1-one

(3R,4R)-3-benzyl-1-(3-ethyl-9,11,11-trimethyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl)-4-hydroxy-6-[1-(3-methylphenyl)cyclopropyl]hexan-1-one (PubChem CID 158394360) has the molecular formula C38H46N2O4S and a molecular weight of 626.86 g/mol. Its IUPAC name is (3R,4R)-3-benzyl-1-(3-ethyl-9,11,11-trimethyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl)-4-hydroxy-6-[1-(3-methylphenyl)cyclopropyl]hexan-1-one.

Molecular Properties

Compound Name(3R,4R)-3-benzyl-1-(3-ethyl-9,11,11-trimethyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl)-4-hydroxy-6-[1-(3-methylphenyl)cyclopropyl]hexan-1-one
PubChem CID158394360
Molecular FormulaC38H46N2O4S
Molecular Weight626.86 g/mol
Exact Mass626.32
IUPAC Name(3R,4R)-3-benzyl-1-(3-ethyl-9,11,11-trimethyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl)-4-hydroxy-6-[1-(3-methylphenyl)cyclopropyl]hexan-1-one
SMILESCCc1cn2c3c(cc(C(=O)C[C@@H](Cc4ccccc4)[C@H](O)CCC4(c5cccc(C)c5)CC4)cc13)N(C)S(=O)(=O)C(C)(C)C2
InChIInChI=1S/C38H46N2O4S/c1-6-28-24-40-25-37(3,4)45(43,44)39(5)33-22-30(21-32(28)36(33)40)35(42)23-29(20-27-12-8-7-9-13-27)34(41)15-16-38(17-18-38)31-14-10-11-26(2)19-31/h7-14,19,21-22,24,29,34,41H,6,15-18,20,23,25H2,1-5H3/t29-,34-/m1/s1
InChIKeyTYBQTWZKOGQWOL-ANHUGMMASA-N
XLogP7.37
TPSA79.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.86
LogP ≤ 57.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3R,4R)-3-benzyl-1-(3-ethyl-9,11,11-trimethyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl)-4-hydroxy-6-[1-(3-methylphenyl)cyclopropyl]hexan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-benzyl-1-(3-ethyl-9,11,11-trimethyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl)-4-hydroxy-6-[1-(3-methylphenyl)cyclopropyl]hexan-1-one?
The IUPAC name of (3R,4R)-3-benzyl-1-(3-ethyl-9,11,11-trimethyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl)-4-hydroxy-6-[1-(3-methylphenyl)cyclopropyl]hexan-1-one (CID 158394360) is (3R,4R)-3-benzyl-1-(3-ethyl-9,11,11-trimethyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl)-4-hydroxy-6-[1-(3-methylphenyl)cyclopropyl]hexan-1-one.
What is the SMILES notation for (3R,4R)-3-benzyl-1-(3-ethyl-9,11,11-trimethyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl)-4-hydroxy-6-[1-(3-methylphenyl)cyclopropyl]hexan-1-one?
The canonical SMILES for (3R,4R)-3-benzyl-1-(3-ethyl-9,11,11-trimethyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl)-4-hydroxy-6-[1-(3-methylphenyl)cyclopropyl]hexan-1-one is CCc1cn2c3c(cc(C(=O)C[C@@H](Cc4ccccc4)[C@H](O)CCC4(c5cccc(C)c5)CC4)cc13)N(C)S(=O)(=O)C(C)(C)C2.
What is the InChIKey of (3R,4R)-3-benzyl-1-(3-ethyl-9,11,11-trimethyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl)-4-hydroxy-6-[1-(3-methylphenyl)cyclopropyl]hexan-1-one?
The InChIKey is TYBQTWZKOGQWOL-ANHUGMMASA-N. The full InChI is InChI=1S/C38H46N2O4S/c1-6-28-24-40-25-37(3,4)45(43,44)39(5)33-22-30(21-32(28)36(33)40)35(42)23-29(20-27-12-8-7-9-13-27)34(41)15-16-38(17-18-38)31-14-10-11-26(2)19-31/h7-14,19,21-22,24,29,34,41H,6,15-18,20,23,25H2,1-5H3/t29-,34-/m1/s1.
What are the key properties of (3R,4R)-3-benzyl-1-(3-ethyl-9,11,11-trimethyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl)-4-hydroxy-6-[1-(3-methylphenyl)cyclopropyl]hexan-1-one?
(3R,4R)-3-benzyl-1-(3-ethyl-9,11,11-trimethyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl)-4-hydroxy-6-[1-(3-methylphenyl)cyclopropyl]hexan-1-one has a molecular weight of 626.86 g/mol, XLogP of 7.37, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-benzyl-1-(3-ethyl-9,11,11-trimethyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl)-4-hydroxy-6-[1-(3-methylphenyl)cyclopropyl]hexan-1-one is sourced from PubChem (CID 158394360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).