[(8R,9R,10R,13R,14R,17S)-4,10,13-trimethyl-17-[(2S)-6-methylheptan-2-yl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

C30H48O2 — CID 125030324

About [(8R,9R,10R,13R,14R,17S)-4,10,13-trimethyl-17-[(2S)-6-methylheptan-2-yl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

[(8R,9R,10R,13R,14R,17S)-4,10,13-trimethyl-17-[(2S)-6-methylheptan-2-yl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 125030324) has the molecular formula C30H48O2 and a molecular weight of 440.71 g/mol. Its IUPAC name is [(8R,9R,10R,13R,14R,17S)-4,10,13-trimethyl-17-[(2S)-6-methylheptan-2-yl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

• Compound Name: [(8R,9R,10R,13R,14R,17S)-4,10,13-trimethyl-17-[(2S)-6-methylheptan-2-yl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
• PubChem CID: 125030324
• Molecular Formula: C30H48O2
• Molecular Weight: 440.71 g/mol
• Exact Mass: 440.37
• IUPAC Name: [(8R,9R,10R,13R,14R,17S)-4,10,13-trimethyl-17-[(2S)-6-methylheptan-2-yl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
• SMILES: CC(=O)OC1=C(C)C2=CC[C@@H]3[C@H]4CC[C@@H]([C@@H](C)CCCC(C)C)[C@@]4(C)CC[C@H]3[C@@]2(C)CC1
• InChI: InChI=1S/C30H48O2/c1-19(2)9-8-10-20(3)24-13-14-26-23-11-12-25-21(4)28(32-22(5)31)16-18-30(25,7)27(23)15-17-29(24,26)6/h12,19-20,23-24,26-27H,8-11,13-18H2,1-7H3/t20-,23+,24-,26+,27+,29+,30-/m0/s1
• InChIKey: DUXQZAKZLLLKRV-KHRRPZBQSA-N
• XLogP: 8.47
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.71
LogP ≤ 5	8.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of [(8R,9R,10R,13R,14R,17S)-4,10,13-trimethyl-17-[(2S)-6-methylheptan-2-yl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?

The IUPAC name of [(8R,9R,10R,13R,14R,17S)-4,10,13-trimethyl-17-[(2S)-6-methylheptan-2-yl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (CID 125030324) is [(8R,9R,10R,13R,14R,17S)-4,10,13-trimethyl-17-[(2S)-6-methylheptan-2-yl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

What is the SMILES notation for [(8R,9R,10R,13R,14R,17S)-4,10,13-trimethyl-17-[(2S)-6-methylheptan-2-yl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?

The canonical SMILES for [(8R,9R,10R,13R,14R,17S)-4,10,13-trimethyl-17-[(2S)-6-methylheptan-2-yl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is CC(=O)OC1=C(C)C2=CC[C@@H]3[C@H]4CC[C@@H]([C@@H](C)CCCC(C)C)[C@@]4(C)CC[C@H]3[C@@]2(C)CC1.

What is the InChIKey of [(8R,9R,10R,13R,14R,17S)-4,10,13-trimethyl-17-[(2S)-6-methylheptan-2-yl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?

The InChIKey is DUXQZAKZLLLKRV-KHRRPZBQSA-N. The full InChI is InChI=1S/C30H48O2/c1-19(2)9-8-10-20(3)24-13-14-26-23-11-12-25-21(4)28(32-22(5)31)16-18-30(25,7)27(23)15-17-29(24,26)6/h12,19-20,23-24,26-27H,8-11,13-18H2,1-7H3/t20-,23+,24-,26+,27+,29+,30-/m0/s1.

What are the key properties of [(8R,9R,10R,13R,14R,17S)-4,10,13-trimethyl-17-[(2S)-6-methylheptan-2-yl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?

[(8R,9R,10R,13R,14R,17S)-4,10,13-trimethyl-17-[(2S)-6-methylheptan-2-yl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 440.71 g/mol, XLogP of 8.47, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [(8R,9R,10R,13R,14R,17S)-4,10,13-trimethyl-17-[(2S)-6-methylheptan-2-yl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 125030324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).