[(1S,2S,11S,14S)-7-methoxy-14-methyl-19-thiahexacyclo[12.10.0.02,11.05,10.015,23.016,20]tetracosa-5(10),6,8,15,17,20,22-heptaen-21-yl]-phenylmethanone

C32H30O2S — CID 45027912

IUPAC[(1S,2S,11S,14S)-7-methoxy-14-methyl-19-thiahexacyclo[12.10.0.02,11.05,10.015,23.016,20]tetracosa-5(10),6,8,15,17,20,22-heptaen-21-yl]-phenylmethanone
SMILESCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)c3c(cc(C(=O)c4ccccc4)c4sccc34)C[C@@H]12
InChIInChI=1S/C32H30O2S/c1-32-14-12-24-23-11-9-22(34-2)16-20(23)8-10-25(24)28(32)18-21-17-27(30(33)19-6-4-3-5-7-19)31-26(29(21)32)13-15-35-31/h3-7,9,11,13,15-17,24-25,28H,8,10,12,14,18H2,1-2H3/t24-,25-,28+,32+/m1/s1
InChIKeyYWCDVNWRGWUQAX-QKFVYFNMSA-N
MW478.66 g/mol
LogP7.71
Rot. Bonds3

About [(1S,2S,11S,14S)-7-methoxy-14-methyl-19-thiahexacyclo[12.10.0.02,11.05,10.015,23.016,20]tetracosa-5(10),6,8,15,17,20,22-heptaen-21-yl]-phenylmethanone

[(1S,2S,11S,14S)-7-methoxy-14-methyl-19-thiahexacyclo[12.10.0.02,11.05,10.015,23.016,20]tetracosa-5(10),6,8,15,17,20,22-heptaen-21-yl]-phenylmethanone (PubChem CID 45027912) has the molecular formula C32H30O2S and a molecular weight of 478.66 g/mol. Its IUPAC name is [(1S,2S,11S,14S)-7-methoxy-14-methyl-19-thiahexacyclo[12.10.0.02,11.05,10.015,23.016,20]tetracosa-5(10),6,8,15,17,20,22-heptaen-21-yl]-phenylmethanone.

Molecular Properties

Compound Name[(1S,2S,11S,14S)-7-methoxy-14-methyl-19-thiahexacyclo[12.10.0.02,11.05,10.015,23.016,20]tetracosa-5(10),6,8,15,17,20,22-heptaen-21-yl]-phenylmethanone
PubChem CID45027912
Molecular FormulaC32H30O2S
Molecular Weight478.66 g/mol
Exact Mass478.20
IUPAC Name[(1S,2S,11S,14S)-7-methoxy-14-methyl-19-thiahexacyclo[12.10.0.02,11.05,10.015,23.016,20]tetracosa-5(10),6,8,15,17,20,22-heptaen-21-yl]-phenylmethanone
SMILESCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)c3c(cc(C(=O)c4ccccc4)c4sccc34)C[C@@H]12
InChIInChI=1S/C32H30O2S/c1-32-14-12-24-23-11-9-22(34-2)16-20(23)8-10-25(24)28(32)18-21-17-27(30(33)19-6-4-3-5-7-19)31-26(29(21)32)13-15-35-31/h3-7,9,11,13,15-17,24-25,28H,8,10,12,14,18H2,1-2H3/t24-,25-,28+,32+/m1/s1
InChIKeyYWCDVNWRGWUQAX-QKFVYFNMSA-N
XLogP7.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.66
LogP ≤ 57.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(1S,2S,11S,14S)-7-methoxy-14-methyl-19-thiahexacyclo[12.10.0.02,11.05,10.015,23.016,20]tetracosa-5(10),6,8,15,17,20,22-heptaen-21-yl]-phenylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,11S,14S)-7-methoxy-14-methyl-19-thiahexacyclo[12.10.0.02,11.05,10.015,23.016,20]tetracosa-5(10),6,8,15,17,20,22-heptaen-21-yl]-phenylmethanone?
The IUPAC name of [(1S,2S,11S,14S)-7-methoxy-14-methyl-19-thiahexacyclo[12.10.0.02,11.05,10.015,23.016,20]tetracosa-5(10),6,8,15,17,20,22-heptaen-21-yl]-phenylmethanone (CID 45027912) is [(1S,2S,11S,14S)-7-methoxy-14-methyl-19-thiahexacyclo[12.10.0.02,11.05,10.015,23.016,20]tetracosa-5(10),6,8,15,17,20,22-heptaen-21-yl]-phenylmethanone.
What is the SMILES notation for [(1S,2S,11S,14S)-7-methoxy-14-methyl-19-thiahexacyclo[12.10.0.02,11.05,10.015,23.016,20]tetracosa-5(10),6,8,15,17,20,22-heptaen-21-yl]-phenylmethanone?
The canonical SMILES for [(1S,2S,11S,14S)-7-methoxy-14-methyl-19-thiahexacyclo[12.10.0.02,11.05,10.015,23.016,20]tetracosa-5(10),6,8,15,17,20,22-heptaen-21-yl]-phenylmethanone is COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)c3c(cc(C(=O)c4ccccc4)c4sccc34)C[C@@H]12.
What is the InChIKey of [(1S,2S,11S,14S)-7-methoxy-14-methyl-19-thiahexacyclo[12.10.0.02,11.05,10.015,23.016,20]tetracosa-5(10),6,8,15,17,20,22-heptaen-21-yl]-phenylmethanone?
The InChIKey is YWCDVNWRGWUQAX-QKFVYFNMSA-N. The full InChI is InChI=1S/C32H30O2S/c1-32-14-12-24-23-11-9-22(34-2)16-20(23)8-10-25(24)28(32)18-21-17-27(30(33)19-6-4-3-5-7-19)31-26(29(21)32)13-15-35-31/h3-7,9,11,13,15-17,24-25,28H,8,10,12,14,18H2,1-2H3/t24-,25-,28+,32+/m1/s1.
What are the key properties of [(1S,2S,11S,14S)-7-methoxy-14-methyl-19-thiahexacyclo[12.10.0.02,11.05,10.015,23.016,20]tetracosa-5(10),6,8,15,17,20,22-heptaen-21-yl]-phenylmethanone?
[(1S,2S,11S,14S)-7-methoxy-14-methyl-19-thiahexacyclo[12.10.0.02,11.05,10.015,23.016,20]tetracosa-5(10),6,8,15,17,20,22-heptaen-21-yl]-phenylmethanone has a molecular weight of 478.66 g/mol, XLogP of 7.71, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,11S,14S)-7-methoxy-14-methyl-19-thiahexacyclo[12.10.0.02,11.05,10.015,23.016,20]tetracosa-5(10),6,8,15,17,20,22-heptaen-21-yl]-phenylmethanone is sourced from PubChem (CID 45027912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).