cis-(3R,7R)-12-ethyl-7-hydroxy-15-[(4-methoxyphenyl)methyl]-3,7-dimethyl-azacyclopentadecan-2-one

C26H43NO3 — CID 145399844

IUPACcis-(3R,7R)-12-ethyl-7-hydroxy-15-[(4-methoxyphenyl)methyl]-3,7-dimethyl-azacyclopentadecan-2-one
SMILESCCC1CCCC[C@@](C)(O)CCC[C@@H](C)C(=O)NC(Cc2ccc(OC)cc2)CC1
InChIInChI=1S/C26H43NO3/c1-5-21-10-6-7-17-26(3,29)18-8-9-20(2)25(28)27-23(14-11-21)19-22-12-15-24(30-4)16-13-22/h12-13,15-16,20-21,23,29H,5-11,14,17-19H2,1-4H3,(H,27,28)/t20-,21?,23?,26-/m1/s1
InChIKeyVGFAQTMPCINKKC-RMLRVJQOSA-N
MW417.63 g/mol
LogP5.66
Rot. Bonds4

About cis-(3R,7R)-12-ethyl-7-hydroxy-15-[(4-methoxyphenyl)methyl]-3,7-dimethyl-azacyclopentadecan-2-one

cis-(3R,7R)-12-ethyl-7-hydroxy-15-[(4-methoxyphenyl)methyl]-3,7-dimethyl-azacyclopentadecan-2-one (PubChem CID 145399844) has the molecular formula C26H43NO3 and a molecular weight of 417.63 g/mol. Its IUPAC name is cis-(3R,7R)-12-ethyl-7-hydroxy-15-[(4-methoxyphenyl)methyl]-3,7-dimethyl-azacyclopentadecan-2-one.

Molecular Properties

Compound Namecis-(3R,7R)-12-ethyl-7-hydroxy-15-[(4-methoxyphenyl)methyl]-3,7-dimethyl-azacyclopentadecan-2-one
PubChem CID145399844
Molecular FormulaC26H43NO3
Molecular Weight417.63 g/mol
Exact Mass417.32
IUPAC Namecis-(3R,7R)-12-ethyl-7-hydroxy-15-[(4-methoxyphenyl)methyl]-3,7-dimethyl-azacyclopentadecan-2-one
SMILESCCC1CCCC[C@@](C)(O)CCC[C@@H](C)C(=O)NC(Cc2ccc(OC)cc2)CC1
InChIInChI=1S/C26H43NO3/c1-5-21-10-6-7-17-26(3,29)18-8-9-20(2)25(28)27-23(14-11-21)19-22-12-15-24(30-4)16-13-22/h12-13,15-16,20-21,23,29H,5-11,14,17-19H2,1-4H3,(H,27,28)/t20-,21?,23?,26-/m1/s1
InChIKeyVGFAQTMPCINKKC-RMLRVJQOSA-N
XLogP5.66
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.63
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of cis-(3R,7R)-12-ethyl-7-hydroxy-15-[(4-methoxyphenyl)methyl]-3,7-dimethyl-azacyclopentadecan-2-one?
The IUPAC name of cis-(3R,7R)-12-ethyl-7-hydroxy-15-[(4-methoxyphenyl)methyl]-3,7-dimethyl-azacyclopentadecan-2-one (CID 145399844) is cis-(3R,7R)-12-ethyl-7-hydroxy-15-[(4-methoxyphenyl)methyl]-3,7-dimethyl-azacyclopentadecan-2-one.
What is the SMILES notation for cis-(3R,7R)-12-ethyl-7-hydroxy-15-[(4-methoxyphenyl)methyl]-3,7-dimethyl-azacyclopentadecan-2-one?
The canonical SMILES for cis-(3R,7R)-12-ethyl-7-hydroxy-15-[(4-methoxyphenyl)methyl]-3,7-dimethyl-azacyclopentadecan-2-one is CCC1CCCC[C@@](C)(O)CCC[C@@H](C)C(=O)NC(Cc2ccc(OC)cc2)CC1.
What is the InChIKey of cis-(3R,7R)-12-ethyl-7-hydroxy-15-[(4-methoxyphenyl)methyl]-3,7-dimethyl-azacyclopentadecan-2-one?
The InChIKey is VGFAQTMPCINKKC-RMLRVJQOSA-N. The full InChI is InChI=1S/C26H43NO3/c1-5-21-10-6-7-17-26(3,29)18-8-9-20(2)25(28)27-23(14-11-21)19-22-12-15-24(30-4)16-13-22/h12-13,15-16,20-21,23,29H,5-11,14,17-19H2,1-4H3,(H,27,28)/t20-,21?,23?,26-/m1/s1.
What are the key properties of cis-(3R,7R)-12-ethyl-7-hydroxy-15-[(4-methoxyphenyl)methyl]-3,7-dimethyl-azacyclopentadecan-2-one?
cis-(3R,7R)-12-ethyl-7-hydroxy-15-[(4-methoxyphenyl)methyl]-3,7-dimethyl-azacyclopentadecan-2-one has a molecular weight of 417.63 g/mol, XLogP of 5.66, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(3R,7R)-12-ethyl-7-hydroxy-15-[(4-methoxyphenyl)methyl]-3,7-dimethyl-azacyclopentadecan-2-one is sourced from PubChem (CID 145399844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).