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

C23H33NO6 — CID 3075804

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

[2-[(10R,11S,13S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-aminoacetate (PubChem CID 3075804) has the molecular formula C23H33NO6 and a molecular weight of 419.52 g/mol. Its IUPAC name is [2-[(10R,11S,13S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-aminoacetate.

Molecular Properties

• Compound Name: [2-[(10R,11S,13S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-aminoacetate
• PubChem CID: 3075804
• Molecular Formula: C23H33NO6
• Molecular Weight: 419.52 g/mol
• Exact Mass: 419.23
• IUPAC Name: [2-[(10R,11S,13S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-aminoacetate
• SMILES: C[C@]12CCC(=O)C=C1CCC1C2C(O)C[C@@]2(C)C1CC[C@]2(O)C(=O)COC(=O)CN
• InChI: InChI=1S/C23H33NO6/c1-21-7-5-14(25)9-13(21)3-4-15-16-6-8-23(29,18(27)12-30-19(28)11-24)22(16,2)10-17(26)20(15)21/h9,15-17,20,26,29H,3-8,10-12,24H2,1-2H3/t15?,16?,17?,20?,21-,22-,23-/m0/s1
• InChIKey: XEXJOPLDBYLHLY-FXPCMFSJSA-N
• XLogP: 1.29
• TPSA: 126.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.52
LogP ≤ 5	1.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [2-[(10R,11S,13S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-aminoacetate (CID 3075804) is [2-[(10R,11S,13S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-aminoacetate.

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

The canonical SMILES for [2-[(10R,11S,13S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-aminoacetate is C[C@]12CCC(=O)C=C1CCC1C2C(O)C[C@@]2(C)C1CC[C@]2(O)C(=O)COC(=O)CN.

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

The InChIKey is XEXJOPLDBYLHLY-FXPCMFSJSA-N. The full InChI is InChI=1S/C23H33NO6/c1-21-7-5-14(25)9-13(21)3-4-15-16-6-8-23(29,18(27)12-30-19(28)11-24)22(16,2)10-17(26)20(15)21/h9,15-17,20,26,29H,3-8,10-12,24H2,1-2H3/t15?,16?,17?,20?,21-,22-,23-/m0/s1.

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

[2-[(10R,11S,13S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-aminoacetate has a molecular weight of 419.52 g/mol, XLogP of 1.29, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(10R,11S,13S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-aminoacetate is sourced from PubChem (CID 3075804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).