(13-methyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-10-yl)methyl 4-methylbenzenesulfonate

C26H32O5S — CID 2825501

IUPAC(13-methyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-10-yl)methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC23CCC(=O)C=C2CCC2C4CCC(=O)C4(C)CCC23)cc1
InChIInChI=1S/C26H32O5S/c1-17-3-6-20(7-4-17)32(29,30)31-16-26-14-11-19(27)15-18(26)5-8-21-22-9-10-24(28)25(22,2)13-12-23(21)26/h3-4,6-7,15,21-23H,5,8-14,16H2,1-2H3
InChIKeyJSEONXJKSHDLSE-UHFFFAOYSA-N
MW456.60 g/mol
LogP4.78
Rot. Bonds4

About (13-methyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-10-yl)methyl 4-methylbenzenesulfonate

(13-methyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-10-yl)methyl 4-methylbenzenesulfonate (PubChem CID 2825501) has the molecular formula C26H32O5S and a molecular weight of 456.60 g/mol. Its IUPAC name is (13-methyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-10-yl)methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(13-methyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-10-yl)methyl 4-methylbenzenesulfonate
PubChem CID2825501
Molecular FormulaC26H32O5S
Molecular Weight456.60 g/mol
Exact Mass456.20
IUPAC Name(13-methyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-10-yl)methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC23CCC(=O)C=C2CCC2C4CCC(=O)C4(C)CCC23)cc1
InChIInChI=1S/C26H32O5S/c1-17-3-6-20(7-4-17)32(29,30)31-16-26-14-11-19(27)15-18(26)5-8-21-22-9-10-24(28)25(22,2)13-12-23(21)26/h3-4,6-7,15,21-23H,5,8-14,16H2,1-2H3
InChIKeyJSEONXJKSHDLSE-UHFFFAOYSA-N
XLogP4.78
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.60
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze (13-methyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-10-yl)methyl 4-methylbenzenesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (13-methyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-10-yl)methyl 4-methylbenzenesulfonate?
The IUPAC name of (13-methyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-10-yl)methyl 4-methylbenzenesulfonate (CID 2825501) is (13-methyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-10-yl)methyl 4-methylbenzenesulfonate.
What is the SMILES notation for (13-methyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-10-yl)methyl 4-methylbenzenesulfonate?
The canonical SMILES for (13-methyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-10-yl)methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC23CCC(=O)C=C2CCC2C4CCC(=O)C4(C)CCC23)cc1.
What is the InChIKey of (13-methyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-10-yl)methyl 4-methylbenzenesulfonate?
The InChIKey is JSEONXJKSHDLSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32O5S/c1-17-3-6-20(7-4-17)32(29,30)31-16-26-14-11-19(27)15-18(26)5-8-21-22-9-10-24(28)25(22,2)13-12-23(21)26/h3-4,6-7,15,21-23H,5,8-14,16H2,1-2H3.
What are the key properties of (13-methyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-10-yl)methyl 4-methylbenzenesulfonate?
(13-methyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-10-yl)methyl 4-methylbenzenesulfonate has a molecular weight of 456.60 g/mol, XLogP of 4.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (13-methyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-10-yl)methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 2825501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).