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

C26H44O6 — CID 163049533

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

[(1S)-1-[(3S,5S,8R,9S,10S,12R,13S,14S,17S)-3,12,14,17-tetrahydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] (2R)-2-methylbutanoate (PubChem CID 163049533) has the molecular formula C26H44O6 and a molecular weight of 452.63 g/mol. Its IUPAC name is [(1S)-1-[(3S,5S,8R,9S,10S,12R,13S,14S,17S)-3,12,14,17-tetrahydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] (2R)-2-methylbutanoate.

Molecular Properties

• Compound Name: [(1S)-1-[(3S,5S,8R,9S,10S,12R,13S,14S,17S)-3,12,14,17-tetrahydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] (2R)-2-methylbutanoate
• PubChem CID: 163049533
• Molecular Formula: C26H44O6
• Molecular Weight: 452.63 g/mol
• Exact Mass: 452.31
• IUPAC Name: [(1S)-1-[(3S,5S,8R,9S,10S,12R,13S,14S,17S)-3,12,14,17-tetrahydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] (2R)-2-methylbutanoate
• SMILES: CC[C@@H](C)C(=O)O[C@@H](C)[C@]1(O)CC[C@]2(O)[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C
• InChI: InChI=1S/C26H44O6/c1-6-15(2)22(29)32-16(3)25(30)11-12-26(31)19-8-7-17-13-18(27)9-10-23(17,4)20(19)14-21(28)24(25,26)5/h15-21,27-28,30-31H,6-14H2,1-5H3/t15-,16+,17+,18+,19-,20+,21-,23+,24-,25-,26+/m1/s1
• InChIKey: GOBCFOPWUXIJEG-YZZQJYSKSA-N
• XLogP: 3.18
• TPSA: 107.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.63
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of [(1S)-1-[(3S,5S,8R,9S,10S,12R,13S,14S,17S)-3,12,14,17-tetrahydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] (2R)-2-methylbutanoate (CID 163049533) is [(1S)-1-[(3S,5S,8R,9S,10S,12R,13S,14S,17S)-3,12,14,17-tetrahydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] (2R)-2-methylbutanoate.

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

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

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

The InChIKey is GOBCFOPWUXIJEG-YZZQJYSKSA-N. The full InChI is InChI=1S/C26H44O6/c1-6-15(2)22(29)32-16(3)25(30)11-12-26(31)19-8-7-17-13-18(27)9-10-23(17,4)20(19)14-21(28)24(25,26)5/h15-21,27-28,30-31H,6-14H2,1-5H3/t15-,16+,17+,18+,19-,20+,21-,23+,24-,25-,26+/m1/s1.

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

[(1S)-1-[(3S,5S,8R,9S,10S,12R,13S,14S,17S)-3,12,14,17-tetrahydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] (2R)-2-methylbutanoate has a molecular weight of 452.63 g/mol, XLogP of 3.18, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-[(3S,5S,8R,9S,10S,12R,13S,14S,17S)-3,12,14,17-tetrahydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] (2R)-2-methylbutanoate is sourced from PubChem (CID 163049533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).