15-methoxy-9,21-dimethyl-12,18-dithia-1-azaheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene

C29H21NOS2 — CID 102520195

IUPAC15-methoxy-9,21-dimethyl-12,18-dithia-1-azaheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene
SMILESCOc1cc2c3c(c1)Sc1cc(C)c4ccccc4c1N3c1c(cc(C)c3ccccc13)S2
InChIInChI=1S/C29H21NOS2/c1-16-12-23-27(21-10-6-4-8-19(16)21)30-28-22-11-7-5-9-20(22)17(2)13-24(28)33-26-15-18(31-3)14-25(32-23)29(26)30/h4-15H,1-3H3
InChIKeyULDBWKBJWFELLY-UHFFFAOYSA-N
MW463.63 g/mol
LogP9.02
Rot. Bonds1

About 15-methoxy-9,21-dimethyl-12,18-dithia-1-azaheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene

15-methoxy-9,21-dimethyl-12,18-dithia-1-azaheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene (PubChem CID 102520195) has the molecular formula C29H21NOS2 and a molecular weight of 463.63 g/mol. Its IUPAC name is 15-methoxy-9,21-dimethyl-12,18-dithia-1-azaheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene.

Molecular Properties

Compound Name15-methoxy-9,21-dimethyl-12,18-dithia-1-azaheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene
PubChem CID102520195
Molecular FormulaC29H21NOS2
Molecular Weight463.63 g/mol
Exact Mass463.11
IUPAC Name15-methoxy-9,21-dimethyl-12,18-dithia-1-azaheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene
SMILESCOc1cc2c3c(c1)Sc1cc(C)c4ccccc4c1N3c1c(cc(C)c3ccccc13)S2
InChIInChI=1S/C29H21NOS2/c1-16-12-23-27(21-10-6-4-8-19(16)21)30-28-22-11-7-5-9-20(22)17(2)13-24(28)33-26-15-18(31-3)14-25(32-23)29(26)30/h4-15H,1-3H3
InChIKeyULDBWKBJWFELLY-UHFFFAOYSA-N
XLogP9.02
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.63
LogP ≤ 59.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 15-methoxy-9,21-dimethyl-12,18-dithia-1-azaheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15-methoxy-9,21-dimethyl-12,18-dithia-1-azaheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene?
The IUPAC name of 15-methoxy-9,21-dimethyl-12,18-dithia-1-azaheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene (CID 102520195) is 15-methoxy-9,21-dimethyl-12,18-dithia-1-azaheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene.
What is the SMILES notation for 15-methoxy-9,21-dimethyl-12,18-dithia-1-azaheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene?
The canonical SMILES for 15-methoxy-9,21-dimethyl-12,18-dithia-1-azaheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene is COc1cc2c3c(c1)Sc1cc(C)c4ccccc4c1N3c1c(cc(C)c3ccccc13)S2.
What is the InChIKey of 15-methoxy-9,21-dimethyl-12,18-dithia-1-azaheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene?
The InChIKey is ULDBWKBJWFELLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21NOS2/c1-16-12-23-27(21-10-6-4-8-19(16)21)30-28-22-11-7-5-9-20(22)17(2)13-24(28)33-26-15-18(31-3)14-25(32-23)29(26)30/h4-15H,1-3H3.
What are the key properties of 15-methoxy-9,21-dimethyl-12,18-dithia-1-azaheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene?
15-methoxy-9,21-dimethyl-12,18-dithia-1-azaheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene has a molecular weight of 463.63 g/mol, XLogP of 9.02, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 15-methoxy-9,21-dimethyl-12,18-dithia-1-azaheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene is sourced from PubChem (CID 102520195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).