5-[(3S,5S,8R,9S,10R,13R,14S,17R)-3-amino-5,14-dihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one

C24H35NO4 — CID 90009823

About 5-[(3S,5S,8R,9S,10R,13R,14S,17R)-3-amino-5,14-dihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one

5-[(3S,5S,8R,9S,10R,13R,14S,17R)-3-amino-5,14-dihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one (PubChem CID 90009823) has the molecular formula C24H35NO4 and a molecular weight of 401.55 g/mol. Its IUPAC name is 5-[(3S,5S,8R,9S,10R,13R,14S,17R)-3-amino-5,14-dihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one.

Molecular Properties

• Compound Name: 5-[(3S,5S,8R,9S,10R,13R,14S,17R)-3-amino-5,14-dihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one
• PubChem CID: 90009823
• Molecular Formula: C24H35NO4
• Molecular Weight: 401.55 g/mol
• Exact Mass: 401.26
• IUPAC Name: 5-[(3S,5S,8R,9S,10R,13R,14S,17R)-3-amino-5,14-dihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one
• SMILES: C[C@]12CC[C@H](N)C[C@@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O
• InChI: InChI=1S/C24H35NO4/c1-21-9-5-16(25)13-23(21,27)11-7-19-18(21)6-10-22(2)17(8-12-24(19,22)28)15-3-4-20(26)29-14-15/h3-4,14,16-19,27-28H,5-13,25H2,1-2H3/t16-,17+,18-,19+,21+,22+,23-,24-/m0/s1
• InChIKey: VLIFUGIKPANZLR-ZBDZJSKLSA-N
• XLogP: 3.32
• TPSA: 96.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.55
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[(3S,5S,8R,9S,10R,13R,14S,17R)-3-amino-5,14-dihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one?

The IUPAC name of 5-[(3S,5S,8R,9S,10R,13R,14S,17R)-3-amino-5,14-dihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one (CID 90009823) is 5-[(3S,5S,8R,9S,10R,13R,14S,17R)-3-amino-5,14-dihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one.

What is the SMILES notation for 5-[(3S,5S,8R,9S,10R,13R,14S,17R)-3-amino-5,14-dihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one?

The canonical SMILES for 5-[(3S,5S,8R,9S,10R,13R,14S,17R)-3-amino-5,14-dihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one is C[C@]12CC[C@H](N)C[C@@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O.

What is the InChIKey of 5-[(3S,5S,8R,9S,10R,13R,14S,17R)-3-amino-5,14-dihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one?

The InChIKey is VLIFUGIKPANZLR-ZBDZJSKLSA-N. The full InChI is InChI=1S/C24H35NO4/c1-21-9-5-16(25)13-23(21,27)11-7-19-18(21)6-10-22(2)17(8-12-24(19,22)28)15-3-4-20(26)29-14-15/h3-4,14,16-19,27-28H,5-13,25H2,1-2H3/t16-,17+,18-,19+,21+,22+,23-,24-/m0/s1.

What are the key properties of 5-[(3S,5S,8R,9S,10R,13R,14S,17R)-3-amino-5,14-dihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one?

5-[(3S,5S,8R,9S,10R,13R,14S,17R)-3-amino-5,14-dihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one has a molecular weight of 401.55 g/mol, XLogP of 3.32, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3S,5S,8R,9S,10R,13R,14S,17R)-3-amino-5,14-dihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one is sourced from PubChem (CID 90009823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).