(18S)-15-butyl-18-(2-methylsulfanylethyl)-2,4,6,8,15,17,20-heptazatetracyclo[20.3.1.13,7.19,13]octacosa-1(25),3(28),4,6,9,11,13(27),22(26),23-nonaene-16,19-dione

C28H35N7O2S — CID 143239554

IUPAC(18S)-15-butyl-18-(2-methylsulfanylethyl)-2,4,6,8,15,17,20-heptazatetracyclo[20.3.1.13,7.19,13]octacosa-1(25),3(28),4,6,9,11,13(27),22(26),23-nonaene-16,19-dione
SMILESCCCCN1Cc2cccc(c2)Nc2cc(ncn2)Nc2cccc(c2)CNC(=O)[C@H](CCSC)NC1=O
InChIInChI=1S/C28H35N7O2S/c1-3-4-12-35-18-21-8-6-10-23(15-21)33-26-16-25(30-19-31-26)32-22-9-5-7-20(14-22)17-29-27(36)24(11-13-38-2)34-28(35)37/h5-10,14-16,19,24H,3-4,11-13,17-18H2,1-2H3,(H,29,36)(H,34,37)(H2,30,31,32,33)/t24-/m0/s1
InChIKeyVXFGVSQZGLQCKF-DEOSSOPVSA-N
MW533.70 g/mol
LogP5.03
Rot. Bonds6

About (18S)-15-butyl-18-(2-methylsulfanylethyl)-2,4,6,8,15,17,20-heptazatetracyclo[20.3.1.13,7.19,13]octacosa-1(25),3(28),4,6,9,11,13(27),22(26),23-nonaene-16,19-dione

(18S)-15-butyl-18-(2-methylsulfanylethyl)-2,4,6,8,15,17,20-heptazatetracyclo[20.3.1.13,7.19,13]octacosa-1(25),3(28),4,6,9,11,13(27),22(26),23-nonaene-16,19-dione (PubChem CID 143239554) has the molecular formula C28H35N7O2S and a molecular weight of 533.70 g/mol. Its IUPAC name is (18S)-15-butyl-18-(2-methylsulfanylethyl)-2,4,6,8,15,17,20-heptazatetracyclo[20.3.1.13,7.19,13]octacosa-1(25),3(28),4,6,9,11,13(27),22(26),23-nonaene-16,19-dione.

Molecular Properties

Compound Name(18S)-15-butyl-18-(2-methylsulfanylethyl)-2,4,6,8,15,17,20-heptazatetracyclo[20.3.1.13,7.19,13]octacosa-1(25),3(28),4,6,9,11,13(27),22(26),23-nonaene-16,19-dione
PubChem CID143239554
Molecular FormulaC28H35N7O2S
Molecular Weight533.70 g/mol
Exact Mass533.26
IUPAC Name(18S)-15-butyl-18-(2-methylsulfanylethyl)-2,4,6,8,15,17,20-heptazatetracyclo[20.3.1.13,7.19,13]octacosa-1(25),3(28),4,6,9,11,13(27),22(26),23-nonaene-16,19-dione
SMILESCCCCN1Cc2cccc(c2)Nc2cc(ncn2)Nc2cccc(c2)CNC(=O)[C@H](CCSC)NC1=O
InChIInChI=1S/C28H35N7O2S/c1-3-4-12-35-18-21-8-6-10-23(15-21)33-26-16-25(30-19-31-26)32-22-9-5-7-20(14-22)17-29-27(36)24(11-13-38-2)34-28(35)37/h5-10,14-16,19,24H,3-4,11-13,17-18H2,1-2H3,(H,29,36)(H,34,37)(H2,30,31,32,33)/t24-/m0/s1
InChIKeyVXFGVSQZGLQCKF-DEOSSOPVSA-N
XLogP5.03
TPSA111.28 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.70
LogP ≤ 55.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (18S)-15-butyl-18-(2-methylsulfanylethyl)-2,4,6,8,15,17,20-heptazatetracyclo[20.3.1.13,7.19,13]octacosa-1(25),3(28),4,6,9,11,13(27),22(26),23-nonaene-16,19-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (18S)-15-butyl-18-(2-methylsulfanylethyl)-2,4,6,8,15,17,20-heptazatetracyclo[20.3.1.13,7.19,13]octacosa-1(25),3(28),4,6,9,11,13(27),22(26),23-nonaene-16,19-dione?
The IUPAC name of (18S)-15-butyl-18-(2-methylsulfanylethyl)-2,4,6,8,15,17,20-heptazatetracyclo[20.3.1.13,7.19,13]octacosa-1(25),3(28),4,6,9,11,13(27),22(26),23-nonaene-16,19-dione (CID 143239554) is (18S)-15-butyl-18-(2-methylsulfanylethyl)-2,4,6,8,15,17,20-heptazatetracyclo[20.3.1.13,7.19,13]octacosa-1(25),3(28),4,6,9,11,13(27),22(26),23-nonaene-16,19-dione.
What is the SMILES notation for (18S)-15-butyl-18-(2-methylsulfanylethyl)-2,4,6,8,15,17,20-heptazatetracyclo[20.3.1.13,7.19,13]octacosa-1(25),3(28),4,6,9,11,13(27),22(26),23-nonaene-16,19-dione?
The canonical SMILES for (18S)-15-butyl-18-(2-methylsulfanylethyl)-2,4,6,8,15,17,20-heptazatetracyclo[20.3.1.13,7.19,13]octacosa-1(25),3(28),4,6,9,11,13(27),22(26),23-nonaene-16,19-dione is CCCCN1Cc2cccc(c2)Nc2cc(ncn2)Nc2cccc(c2)CNC(=O)[C@H](CCSC)NC1=O.
What is the InChIKey of (18S)-15-butyl-18-(2-methylsulfanylethyl)-2,4,6,8,15,17,20-heptazatetracyclo[20.3.1.13,7.19,13]octacosa-1(25),3(28),4,6,9,11,13(27),22(26),23-nonaene-16,19-dione?
The InChIKey is VXFGVSQZGLQCKF-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H35N7O2S/c1-3-4-12-35-18-21-8-6-10-23(15-21)33-26-16-25(30-19-31-26)32-22-9-5-7-20(14-22)17-29-27(36)24(11-13-38-2)34-28(35)37/h5-10,14-16,19,24H,3-4,11-13,17-18H2,1-2H3,(H,29,36)(H,34,37)(H2,30,31,32,33)/t24-/m0/s1.
What are the key properties of (18S)-15-butyl-18-(2-methylsulfanylethyl)-2,4,6,8,15,17,20-heptazatetracyclo[20.3.1.13,7.19,13]octacosa-1(25),3(28),4,6,9,11,13(27),22(26),23-nonaene-16,19-dione?
(18S)-15-butyl-18-(2-methylsulfanylethyl)-2,4,6,8,15,17,20-heptazatetracyclo[20.3.1.13,7.19,13]octacosa-1(25),3(28),4,6,9,11,13(27),22(26),23-nonaene-16,19-dione has a molecular weight of 533.70 g/mol, XLogP of 5.03, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (18S)-15-butyl-18-(2-methylsulfanylethyl)-2,4,6,8,15,17,20-heptazatetracyclo[20.3.1.13,7.19,13]octacosa-1(25),3(28),4,6,9,11,13(27),22(26),23-nonaene-16,19-dione is sourced from PubChem (CID 143239554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).