(1S,2S,4S,5S,7S,13S)-1-methyl-8-(1-methylsulfanylpropoxy)-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one

C24H32O6S — CID 89012597

IUPAC(1S,2S,4S,5S,7S,13S)-1-methyl-8-(1-methylsulfanylpropoxy)-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one
SMILESCCC(OC1C23OC2C[C@H]2C4=C(CC[C@]2(C)[C@@]32O[C@H]2[C@@H]2O[C@]12C(C)C)C(=O)OC4)SC
InChIInChI=1S/C24H32O6S/c1-6-16(31-5)27-20-22(11(2)3)17(29-22)18-24(30-18)21(4)8-7-12-13(10-26-19(12)25)14(21)9-15-23(20,24)28-15/h11,14-18,20H,6-10H2,1-5H3/t14-,15?,16?,17-,18-,20?,21-,22-,23?,24+/m0/s1
InChIKeyZXWDPFBNKGCHCL-NUHQOQAYSA-N
MW448.58 g/mol
LogP3.23
Rot. Bonds5

About (1S,2S,4S,5S,7S,13S)-1-methyl-8-(1-methylsulfanylpropoxy)-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one

(1S,2S,4S,5S,7S,13S)-1-methyl-8-(1-methylsulfanylpropoxy)-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one (PubChem CID 89012597) has the molecular formula C24H32O6S and a molecular weight of 448.58 g/mol. Its IUPAC name is (1S,2S,4S,5S,7S,13S)-1-methyl-8-(1-methylsulfanylpropoxy)-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one.

Molecular Properties

Compound Name(1S,2S,4S,5S,7S,13S)-1-methyl-8-(1-methylsulfanylpropoxy)-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one
PubChem CID89012597
Molecular FormulaC24H32O6S
Molecular Weight448.58 g/mol
Exact Mass448.19
IUPAC Name(1S,2S,4S,5S,7S,13S)-1-methyl-8-(1-methylsulfanylpropoxy)-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one
SMILESCCC(OC1C23OC2C[C@H]2C4=C(CC[C@]2(C)[C@@]32O[C@H]2[C@@H]2O[C@]12C(C)C)C(=O)OC4)SC
InChIInChI=1S/C24H32O6S/c1-6-16(31-5)27-20-22(11(2)3)17(29-22)18-24(30-18)21(4)8-7-12-13(10-26-19(12)25)14(21)9-15-23(20,24)28-15/h11,14-18,20H,6-10H2,1-5H3/t14-,15?,16?,17-,18-,20?,21-,22-,23?,24+/m0/s1
InChIKeyZXWDPFBNKGCHCL-NUHQOQAYSA-N
XLogP3.23
TPSA73.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.58
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S,5S,7S,13S)-1-methyl-8-(1-methylsulfanylpropoxy)-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one?
The IUPAC name of (1S,2S,4S,5S,7S,13S)-1-methyl-8-(1-methylsulfanylpropoxy)-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one (CID 89012597) is (1S,2S,4S,5S,7S,13S)-1-methyl-8-(1-methylsulfanylpropoxy)-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one.
What is the SMILES notation for (1S,2S,4S,5S,7S,13S)-1-methyl-8-(1-methylsulfanylpropoxy)-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one?
The canonical SMILES for (1S,2S,4S,5S,7S,13S)-1-methyl-8-(1-methylsulfanylpropoxy)-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one is CCC(OC1C23OC2C[C@H]2C4=C(CC[C@]2(C)[C@@]32O[C@H]2[C@@H]2O[C@]12C(C)C)C(=O)OC4)SC.
What is the InChIKey of (1S,2S,4S,5S,7S,13S)-1-methyl-8-(1-methylsulfanylpropoxy)-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one?
The InChIKey is ZXWDPFBNKGCHCL-NUHQOQAYSA-N. The full InChI is InChI=1S/C24H32O6S/c1-6-16(31-5)27-20-22(11(2)3)17(29-22)18-24(30-18)21(4)8-7-12-13(10-26-19(12)25)14(21)9-15-23(20,24)28-15/h11,14-18,20H,6-10H2,1-5H3/t14-,15?,16?,17-,18-,20?,21-,22-,23?,24+/m0/s1.
What are the key properties of (1S,2S,4S,5S,7S,13S)-1-methyl-8-(1-methylsulfanylpropoxy)-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one?
(1S,2S,4S,5S,7S,13S)-1-methyl-8-(1-methylsulfanylpropoxy)-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one has a molecular weight of 448.58 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S,5S,7S,13S)-1-methyl-8-(1-methylsulfanylpropoxy)-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one is sourced from PubChem (CID 89012597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).