3-methylpentan-3-yl 2-[(1S)-1-[(1S,3R,9S,10R,13S,14R,17S)-1,3-dihydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]acetate

C29H46O5 — CID 67301197

About 3-methylpentan-3-yl 2-[(1S)-1-[(1S,3R,9S,10R,13S,14R,17S)-1,3-dihydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]acetate

3-methylpentan-3-yl 2-[(1S)-1-[(1S,3R,9S,10R,13S,14R,17S)-1,3-dihydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]acetate (PubChem CID 67301197) has the molecular formula C29H46O5 and a molecular weight of 474.68 g/mol. Its IUPAC name is 3-methylpentan-3-yl 2-[(1S)-1-[(1S,3R,9S,10R,13S,14R,17S)-1,3-dihydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]acetate.

Molecular Properties

• Compound Name: 3-methylpentan-3-yl 2-[(1S)-1-[(1S,3R,9S,10R,13S,14R,17S)-1,3-dihydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]acetate
• PubChem CID: 67301197
• Molecular Formula: C29H46O5
• Molecular Weight: 474.68 g/mol
• Exact Mass: 474.33
• IUPAC Name: 3-methylpentan-3-yl 2-[(1S)-1-[(1S,3R,9S,10R,13S,14R,17S)-1,3-dihydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]acetate
• SMILES: CCC(C)(CC)OC(=O)CO[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C29H46O5/c1-7-27(4,8-2)34-26(32)17-33-18(3)22-11-12-23-21-10-9-19-15-20(30)16-25(31)29(19,6)24(21)13-14-28(22,23)5/h9-10,18,20,22-25,30-31H,7-8,11-17H2,1-6H3/t18-,20+,22+,23-,24-,25-,28+,29-/m0/s1
• InChIKey: FXYWSSWUPWUEJH-BDELFMDLSA-N
• XLogP: 5.34
• TPSA: 75.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.68
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-methylpentan-3-yl 2-[(1S)-1-[(1S,3R,9S,10R,13S,14R,17S)-1,3-dihydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]acetate?

The IUPAC name of 3-methylpentan-3-yl 2-[(1S)-1-[(1S,3R,9S,10R,13S,14R,17S)-1,3-dihydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]acetate (CID 67301197) is 3-methylpentan-3-yl 2-[(1S)-1-[(1S,3R,9S,10R,13S,14R,17S)-1,3-dihydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]acetate.

What is the SMILES notation for 3-methylpentan-3-yl 2-[(1S)-1-[(1S,3R,9S,10R,13S,14R,17S)-1,3-dihydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]acetate?

The canonical SMILES for 3-methylpentan-3-yl 2-[(1S)-1-[(1S,3R,9S,10R,13S,14R,17S)-1,3-dihydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]acetate is CCC(C)(CC)OC(=O)CO[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of 3-methylpentan-3-yl 2-[(1S)-1-[(1S,3R,9S,10R,13S,14R,17S)-1,3-dihydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]acetate?

The InChIKey is FXYWSSWUPWUEJH-BDELFMDLSA-N. The full InChI is InChI=1S/C29H46O5/c1-7-27(4,8-2)34-26(32)17-33-18(3)22-11-12-23-21-10-9-19-15-20(30)16-25(31)29(19,6)24(21)13-14-28(22,23)5/h9-10,18,20,22-25,30-31H,7-8,11-17H2,1-6H3/t18-,20+,22+,23-,24-,25-,28+,29-/m0/s1.

What are the key properties of 3-methylpentan-3-yl 2-[(1S)-1-[(1S,3R,9S,10R,13S,14R,17S)-1,3-dihydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]acetate?

3-methylpentan-3-yl 2-[(1S)-1-[(1S,3R,9S,10R,13S,14R,17S)-1,3-dihydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]acetate has a molecular weight of 474.68 g/mol, XLogP of 5.34, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methylpentan-3-yl 2-[(1S)-1-[(1S,3R,9S,10R,13S,14R,17S)-1,3-dihydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]acetate is sourced from PubChem (CID 67301197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).