(1R,2R,11S,14R)-7-methoxy-18-[(4-methoxyphenyl)methyl]-14-methyl-22-thia-18,20-diazahexacyclo[12.10.0.02,11.05,10.015,23.016,21]tetracosa-5(10),6,8,15(23),16(21),19-hexaen-17-one

C31H32N2O3S — CID 124796450

IUPAC(1R,2R,11S,14R)-7-methoxy-18-[(4-methoxyphenyl)methyl]-14-methyl-22-thia-18,20-diazahexacyclo[12.10.0.02,11.05,10.015,23.016,21]tetracosa-5(10),6,8,15(23),16(21),19-hexaen-17-one
SMILESCOc1ccc(Cn2cnc3sc4c(c3c2=O)[C@]2(C)CC[C@@H]3c5ccc(OC)cc5CC[C@@H]3[C@H]2C4)cc1
InChIInChI=1S/C31H32N2O3S/c1-31-13-12-23-22-11-9-21(36-3)14-19(22)6-10-24(23)25(31)15-26-28(31)27-29(37-26)32-17-33(30(27)34)16-18-4-7-20(35-2)8-5-18/h4-5,7-9,11,14,17,23-25H,6,10,12-13,15-16H2,1-3H3/t23-,24+,25-,31-/m1/s1
InChIKeyMHFKLQIIYWXGCZ-XDAUYTPDSA-N
MW512.68 g/mol
LogP6.09
Rot. Bonds4

About (1R,2R,11S,14R)-7-methoxy-18-[(4-methoxyphenyl)methyl]-14-methyl-22-thia-18,20-diazahexacyclo[12.10.0.02,11.05,10.015,23.016,21]tetracosa-5(10),6,8,15(23),16(21),19-hexaen-17-one

(1R,2R,11S,14R)-7-methoxy-18-[(4-methoxyphenyl)methyl]-14-methyl-22-thia-18,20-diazahexacyclo[12.10.0.02,11.05,10.015,23.016,21]tetracosa-5(10),6,8,15(23),16(21),19-hexaen-17-one (PubChem CID 124796450) has the molecular formula C31H32N2O3S and a molecular weight of 512.68 g/mol. Its IUPAC name is (1R,2R,11S,14R)-7-methoxy-18-[(4-methoxyphenyl)methyl]-14-methyl-22-thia-18,20-diazahexacyclo[12.10.0.02,11.05,10.015,23.016,21]tetracosa-5(10),6,8,15(23),16(21),19-hexaen-17-one.

Molecular Properties

Compound Name(1R,2R,11S,14R)-7-methoxy-18-[(4-methoxyphenyl)methyl]-14-methyl-22-thia-18,20-diazahexacyclo[12.10.0.02,11.05,10.015,23.016,21]tetracosa-5(10),6,8,15(23),16(21),19-hexaen-17-one
PubChem CID124796450
Molecular FormulaC31H32N2O3S
Molecular Weight512.68 g/mol
Exact Mass512.21
IUPAC Name(1R,2R,11S,14R)-7-methoxy-18-[(4-methoxyphenyl)methyl]-14-methyl-22-thia-18,20-diazahexacyclo[12.10.0.02,11.05,10.015,23.016,21]tetracosa-5(10),6,8,15(23),16(21),19-hexaen-17-one
SMILESCOc1ccc(Cn2cnc3sc4c(c3c2=O)[C@]2(C)CC[C@@H]3c5ccc(OC)cc5CC[C@@H]3[C@H]2C4)cc1
InChIInChI=1S/C31H32N2O3S/c1-31-13-12-23-22-11-9-21(36-3)14-19(22)6-10-24(23)25(31)15-26-28(31)27-29(37-26)32-17-33(30(27)34)16-18-4-7-20(35-2)8-5-18/h4-5,7-9,11,14,17,23-25H,6,10,12-13,15-16H2,1-3H3/t23-,24+,25-,31-/m1/s1
InChIKeyMHFKLQIIYWXGCZ-XDAUYTPDSA-N
XLogP6.09
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.68
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1R,2R,11S,14R)-7-methoxy-18-[(4-methoxyphenyl)methyl]-14-methyl-22-thia-18,20-diazahexacyclo[12.10.0.02,11.05,10.015,23.016,21]tetracosa-5(10),6,8,15(23),16(21),19-hexaen-17-one with MolForge

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Related Compounds

18-(1,3-benzodioxol-5-ylmethyl)-7-methoxy-14-methyl-22-thia-18,20-diazahexacyclo[12.10.0.02,11.05,10.015,23.016,21]tetracosa-5(10),6,8,15(23),16(21),19-hexaen-17-one
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(8S,9S,13S,14S,16Z)-16-hydroxyimino-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one
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CID 165366984
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(8R,9S,13R,14S,16E)-16-[(1,3-dimethylpyrazol-4-yl)methylidene]-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one
CID 92528163
(8S,9S,13S,14S,16E)-3-methoxy-13-methyl-16-[(1-methylpyrazol-4-yl)methylidene]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one
CID 51853418
ethyl (1S,2S,9R,12S)-16-methoxy-9-methyl-6-(3-methylbutanoylamino)-5-thiapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),6,13(18),14,16-pentaene-7-carboxylate
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(14S)-7-methoxy-14-methyl-17-oxahexacyclo[12.10.0.02,11.05,10.015,23.016,20]tetracosa-5(10),6,8,15(23),16(20),18,21-heptaene
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(8S,9R,13S,14S,16E)-16-[(4-chlorophenyl)methylidene]-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one
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CID 6512816

Frequently Asked Questions

What is the IUPAC name of (1R,2R,11S,14R)-7-methoxy-18-[(4-methoxyphenyl)methyl]-14-methyl-22-thia-18,20-diazahexacyclo[12.10.0.02,11.05,10.015,23.016,21]tetracosa-5(10),6,8,15(23),16(21),19-hexaen-17-one?
The IUPAC name of (1R,2R,11S,14R)-7-methoxy-18-[(4-methoxyphenyl)methyl]-14-methyl-22-thia-18,20-diazahexacyclo[12.10.0.02,11.05,10.015,23.016,21]tetracosa-5(10),6,8,15(23),16(21),19-hexaen-17-one (CID 124796450) is (1R,2R,11S,14R)-7-methoxy-18-[(4-methoxyphenyl)methyl]-14-methyl-22-thia-18,20-diazahexacyclo[12.10.0.02,11.05,10.015,23.016,21]tetracosa-5(10),6,8,15(23),16(21),19-hexaen-17-one.
What is the SMILES notation for (1R,2R,11S,14R)-7-methoxy-18-[(4-methoxyphenyl)methyl]-14-methyl-22-thia-18,20-diazahexacyclo[12.10.0.02,11.05,10.015,23.016,21]tetracosa-5(10),6,8,15(23),16(21),19-hexaen-17-one?
The canonical SMILES for (1R,2R,11S,14R)-7-methoxy-18-[(4-methoxyphenyl)methyl]-14-methyl-22-thia-18,20-diazahexacyclo[12.10.0.02,11.05,10.015,23.016,21]tetracosa-5(10),6,8,15(23),16(21),19-hexaen-17-one is COc1ccc(Cn2cnc3sc4c(c3c2=O)[C@]2(C)CC[C@@H]3c5ccc(OC)cc5CC[C@@H]3[C@H]2C4)cc1.
What is the InChIKey of (1R,2R,11S,14R)-7-methoxy-18-[(4-methoxyphenyl)methyl]-14-methyl-22-thia-18,20-diazahexacyclo[12.10.0.02,11.05,10.015,23.016,21]tetracosa-5(10),6,8,15(23),16(21),19-hexaen-17-one?
The InChIKey is MHFKLQIIYWXGCZ-XDAUYTPDSA-N. The full InChI is InChI=1S/C31H32N2O3S/c1-31-13-12-23-22-11-9-21(36-3)14-19(22)6-10-24(23)25(31)15-26-28(31)27-29(37-26)32-17-33(30(27)34)16-18-4-7-20(35-2)8-5-18/h4-5,7-9,11,14,17,23-25H,6,10,12-13,15-16H2,1-3H3/t23-,24+,25-,31-/m1/s1.
What are the key properties of (1R,2R,11S,14R)-7-methoxy-18-[(4-methoxyphenyl)methyl]-14-methyl-22-thia-18,20-diazahexacyclo[12.10.0.02,11.05,10.015,23.016,21]tetracosa-5(10),6,8,15(23),16(21),19-hexaen-17-one?
(1R,2R,11S,14R)-7-methoxy-18-[(4-methoxyphenyl)methyl]-14-methyl-22-thia-18,20-diazahexacyclo[12.10.0.02,11.05,10.015,23.016,21]tetracosa-5(10),6,8,15(23),16(21),19-hexaen-17-one has a molecular weight of 512.68 g/mol, XLogP of 6.09, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,11S,14R)-7-methoxy-18-[(4-methoxyphenyl)methyl]-14-methyl-22-thia-18,20-diazahexacyclo[12.10.0.02,11.05,10.015,23.016,21]tetracosa-5(10),6,8,15(23),16(21),19-hexaen-17-one is sourced from PubChem (CID 124796450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).