[17'-(1-acetyloxyethyl)-10'-methyl-12'-oxospiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-13'-yl]methyl acetate

C27H40O7 — CID 567176

About [17'-(1-acetyloxyethyl)-10'-methyl-12'-oxospiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-13'-yl]methyl acetate

[17'-(1-acetyloxyethyl)-10'-methyl-12'-oxospiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-13'-yl]methyl acetate (PubChem CID 567176) has the molecular formula C27H40O7 and a molecular weight of 476.61 g/mol. Its IUPAC name is [17'-(1-acetyloxyethyl)-10'-methyl-12'-oxospiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-13'-yl]methyl acetate.

Molecular Properties

• Compound Name: [17'-(1-acetyloxyethyl)-10'-methyl-12'-oxospiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-13'-yl]methyl acetate
• PubChem CID: 567176
• Molecular Formula: C27H40O7
• Molecular Weight: 476.61 g/mol
• Exact Mass: 476.28
• IUPAC Name: [17'-(1-acetyloxyethyl)-10'-methyl-12'-oxospiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-13'-yl]methyl acetate
• SMILES: CC(=O)OCC12C(=O)CC3C(CCC4CC5(CCC43C)OCCO5)C1CCC2C(C)OC(C)=O
• InChI: InChI=1S/C27H40O7/c1-16(34-18(3)29)21-7-8-22-20-6-5-19-14-26(32-11-12-33-26)10-9-25(19,4)23(20)13-24(30)27(21,22)15-31-17(2)28/h16,19-23H,5-15H2,1-4H3
• InChIKey: PPOZYEMUCNDMRK-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 88.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.61
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [17'-(1-acetyloxyethyl)-10'-methyl-12'-oxospiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-13'-yl]methyl acetate?

The IUPAC name of [17'-(1-acetyloxyethyl)-10'-methyl-12'-oxospiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-13'-yl]methyl acetate (CID 567176) is [17'-(1-acetyloxyethyl)-10'-methyl-12'-oxospiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-13'-yl]methyl acetate.

What is the SMILES notation for [17'-(1-acetyloxyethyl)-10'-methyl-12'-oxospiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-13'-yl]methyl acetate?

The canonical SMILES for [17'-(1-acetyloxyethyl)-10'-methyl-12'-oxospiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-13'-yl]methyl acetate is CC(=O)OCC12C(=O)CC3C(CCC4CC5(CCC43C)OCCO5)C1CCC2C(C)OC(C)=O.

What is the InChIKey of [17'-(1-acetyloxyethyl)-10'-methyl-12'-oxospiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-13'-yl]methyl acetate?

The InChIKey is PPOZYEMUCNDMRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40O7/c1-16(34-18(3)29)21-7-8-22-20-6-5-19-14-26(32-11-12-33-26)10-9-25(19,4)23(20)13-24(30)27(21,22)15-31-17(2)28/h16,19-23H,5-15H2,1-4H3.

What are the key properties of [17'-(1-acetyloxyethyl)-10'-methyl-12'-oxospiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-13'-yl]methyl acetate?

[17'-(1-acetyloxyethyl)-10'-methyl-12'-oxospiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-13'-yl]methyl acetate has a molecular weight of 476.61 g/mol, XLogP of 4.06, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [17'-(1-acetyloxyethyl)-10'-methyl-12'-oxospiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-13'-yl]methyl acetate is sourced from PubChem (CID 567176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).