(11S,17R)-11,17-dihydroxy-10,13-dimethyl-17-(2-phthalazin-1-ylsulfanylacetyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one

C29H34N2O4S — CID 58363200

About (11S,17R)-11,17-dihydroxy-10,13-dimethyl-17-(2-phthalazin-1-ylsulfanylacetyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one

(11S,17R)-11,17-dihydroxy-10,13-dimethyl-17-(2-phthalazin-1-ylsulfanylacetyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 58363200) has the molecular formula C29H34N2O4S and a molecular weight of 506.67 g/mol. Its IUPAC name is (11S,17R)-11,17-dihydroxy-10,13-dimethyl-17-(2-phthalazin-1-ylsulfanylacetyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

• Compound Name: (11S,17R)-11,17-dihydroxy-10,13-dimethyl-17-(2-phthalazin-1-ylsulfanylacetyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
• PubChem CID: 58363200
• Molecular Formula: C29H34N2O4S
• Molecular Weight: 506.67 g/mol
• Exact Mass: 506.22
• IUPAC Name: (11S,17R)-11,17-dihydroxy-10,13-dimethyl-17-(2-phthalazin-1-ylsulfanylacetyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
• SMILES: CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CC[C@]2(O)C(=O)CSc1nncc2ccccc12
• InChI: InChI=1S/C29H34N2O4S/c1-27-11-9-19(32)13-18(27)7-8-21-22-10-12-29(35,28(22,2)14-23(33)25(21)27)24(34)16-36-26-20-6-4-3-5-17(20)15-30-31-26/h3-6,13,15,21-23,25,33,35H,7-12,14,16H2,1-2H3/t21?,22?,23?,25?,27?,28?,29-/m0/s1
• InChIKey: BRWYTXQEPNMRTQ-CEUVTOJISA-N
• XLogP: 4.52
• TPSA: 100.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.67
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (11S,17R)-11,17-dihydroxy-10,13-dimethyl-17-(2-phthalazin-1-ylsulfanylacetyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?

The IUPAC name of (11S,17R)-11,17-dihydroxy-10,13-dimethyl-17-(2-phthalazin-1-ylsulfanylacetyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one (CID 58363200) is (11S,17R)-11,17-dihydroxy-10,13-dimethyl-17-(2-phthalazin-1-ylsulfanylacetyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one.

What is the SMILES notation for (11S,17R)-11,17-dihydroxy-10,13-dimethyl-17-(2-phthalazin-1-ylsulfanylacetyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?

The canonical SMILES for (11S,17R)-11,17-dihydroxy-10,13-dimethyl-17-(2-phthalazin-1-ylsulfanylacetyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one is CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CC[C@]2(O)C(=O)CSc1nncc2ccccc12.

What is the InChIKey of (11S,17R)-11,17-dihydroxy-10,13-dimethyl-17-(2-phthalazin-1-ylsulfanylacetyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?

The InChIKey is BRWYTXQEPNMRTQ-CEUVTOJISA-N. The full InChI is InChI=1S/C29H34N2O4S/c1-27-11-9-19(32)13-18(27)7-8-21-22-10-12-29(35,28(22,2)14-23(33)25(21)27)24(34)16-36-26-20-6-4-3-5-17(20)15-30-31-26/h3-6,13,15,21-23,25,33,35H,7-12,14,16H2,1-2H3/t21?,22?,23?,25?,27?,28?,29-/m0/s1.

What are the key properties of (11S,17R)-11,17-dihydroxy-10,13-dimethyl-17-(2-phthalazin-1-ylsulfanylacetyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?

(11S,17R)-11,17-dihydroxy-10,13-dimethyl-17-(2-phthalazin-1-ylsulfanylacetyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 506.67 g/mol, XLogP of 4.52, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (11S,17R)-11,17-dihydroxy-10,13-dimethyl-17-(2-phthalazin-1-ylsulfanylacetyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 58363200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).