(3Z,8R,12R)-12-(2-aminoacetyl)-8,12-dimethyl-8-(3-oxobutyl)-1,6-dithiacyclotridec-3-en-9-one

C19H31NO3S2 — CID 148533327

IUPAC(3Z,8R,12R)-12-(2-aminoacetyl)-8,12-dimethyl-8-(3-oxobutyl)-1,6-dithiacyclotridec-3-en-9-one
SMILESCC(=O)CC[C@@]1(C)CSC/C=C\CSC[C@@](C)(C(=O)CN)CCC1=O
InChIInChI=1S/C19H31NO3S2/c1-15(21)6-8-18(2)13-24-10-4-5-11-25-14-19(3,17(23)12-20)9-7-16(18)22/h4-5H,6-14,20H2,1-3H3/b5-4-/t18-,19-/m0/s1
InChIKeyMQSDVDJSNLYZGY-DHJFXDNESA-N
MW385.60 g/mol
LogP3.28
Rot. Bonds5

About (3Z,8R,12R)-12-(2-aminoacetyl)-8,12-dimethyl-8-(3-oxobutyl)-1,6-dithiacyclotridec-3-en-9-one

(3Z,8R,12R)-12-(2-aminoacetyl)-8,12-dimethyl-8-(3-oxobutyl)-1,6-dithiacyclotridec-3-en-9-one (PubChem CID 148533327) has the molecular formula C19H31NO3S2 and a molecular weight of 385.60 g/mol. Its IUPAC name is (3Z,8R,12R)-12-(2-aminoacetyl)-8,12-dimethyl-8-(3-oxobutyl)-1,6-dithiacyclotridec-3-en-9-one.

Molecular Properties

Compound Name(3Z,8R,12R)-12-(2-aminoacetyl)-8,12-dimethyl-8-(3-oxobutyl)-1,6-dithiacyclotridec-3-en-9-one
PubChem CID148533327
Molecular FormulaC19H31NO3S2
Molecular Weight385.60 g/mol
Exact Mass385.17
IUPAC Name(3Z,8R,12R)-12-(2-aminoacetyl)-8,12-dimethyl-8-(3-oxobutyl)-1,6-dithiacyclotridec-3-en-9-one
SMILESCC(=O)CC[C@@]1(C)CSC/C=C\CSC[C@@](C)(C(=O)CN)CCC1=O
InChIInChI=1S/C19H31NO3S2/c1-15(21)6-8-18(2)13-24-10-4-5-11-25-14-19(3,17(23)12-20)9-7-16(18)22/h4-5H,6-14,20H2,1-3H3/b5-4-/t18-,19-/m0/s1
InChIKeyMQSDVDJSNLYZGY-DHJFXDNESA-N
XLogP3.28
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.60
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (3Z,8R,12R)-12-(2-aminoacetyl)-8,12-dimethyl-8-(3-oxobutyl)-1,6-dithiacyclotridec-3-en-9-one?
The IUPAC name of (3Z,8R,12R)-12-(2-aminoacetyl)-8,12-dimethyl-8-(3-oxobutyl)-1,6-dithiacyclotridec-3-en-9-one (CID 148533327) is (3Z,8R,12R)-12-(2-aminoacetyl)-8,12-dimethyl-8-(3-oxobutyl)-1,6-dithiacyclotridec-3-en-9-one.
What is the SMILES notation for (3Z,8R,12R)-12-(2-aminoacetyl)-8,12-dimethyl-8-(3-oxobutyl)-1,6-dithiacyclotridec-3-en-9-one?
The canonical SMILES for (3Z,8R,12R)-12-(2-aminoacetyl)-8,12-dimethyl-8-(3-oxobutyl)-1,6-dithiacyclotridec-3-en-9-one is CC(=O)CC[C@@]1(C)CSC/C=C\CSC[C@@](C)(C(=O)CN)CCC1=O.
What is the InChIKey of (3Z,8R,12R)-12-(2-aminoacetyl)-8,12-dimethyl-8-(3-oxobutyl)-1,6-dithiacyclotridec-3-en-9-one?
The InChIKey is MQSDVDJSNLYZGY-DHJFXDNESA-N. The full InChI is InChI=1S/C19H31NO3S2/c1-15(21)6-8-18(2)13-24-10-4-5-11-25-14-19(3,17(23)12-20)9-7-16(18)22/h4-5H,6-14,20H2,1-3H3/b5-4-/t18-,19-/m0/s1.
What are the key properties of (3Z,8R,12R)-12-(2-aminoacetyl)-8,12-dimethyl-8-(3-oxobutyl)-1,6-dithiacyclotridec-3-en-9-one?
(3Z,8R,12R)-12-(2-aminoacetyl)-8,12-dimethyl-8-(3-oxobutyl)-1,6-dithiacyclotridec-3-en-9-one has a molecular weight of 385.60 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,8R,12R)-12-(2-aminoacetyl)-8,12-dimethyl-8-(3-oxobutyl)-1,6-dithiacyclotridec-3-en-9-one is sourced from PubChem (CID 148533327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).