(7R,17R)-10,13-dimethyl-7-[3-[(2-methylpropan-2-yl)oxy]propyl]spiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione

C29H44O4 — CID 70863463

About (7R,17R)-10,13-dimethyl-7-[3-[(2-methylpropan-2-yl)oxy]propyl]spiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione

(7R,17R)-10,13-dimethyl-7-[3-[(2-methylpropan-2-yl)oxy]propyl]spiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione (PubChem CID 70863463) has the molecular formula C29H44O4 and a molecular weight of 456.67 g/mol. Its IUPAC name is (7R,17R)-10,13-dimethyl-7-[3-[(2-methylpropan-2-yl)oxy]propyl]spiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione.

Molecular Properties

• Compound Name: (7R,17R)-10,13-dimethyl-7-[3-[(2-methylpropan-2-yl)oxy]propyl]spiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
• PubChem CID: 70863463
• Molecular Formula: C29H44O4
• Molecular Weight: 456.67 g/mol
• Exact Mass: 456.32
• IUPAC Name: (7R,17R)-10,13-dimethyl-7-[3-[(2-methylpropan-2-yl)oxy]propyl]spiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
• SMILES: CC(C)(C)OCCCC1CC2=CC(=O)CCC2(C)C2CCC3(C)C(CC[C@@]34CCC(=O)O4)C12
• InChI: InChI=1S/C29H44O4/c1-26(2,3)32-16-6-7-19-17-20-18-21(30)8-12-27(20,4)22-9-13-28(5)23(25(19)22)10-14-29(28)15-11-24(31)33-29/h18-19,22-23,25H,6-17H2,1-5H3/t19?,22?,23?,25?,27?,28?,29-/m1/s1
• InChIKey: DKZSNOAUCDEVGN-FIRLFNBCSA-N
• XLogP: 6.42
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.67
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (7R,17R)-10,13-dimethyl-7-[3-[(2-methylpropan-2-yl)oxy]propyl]spiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione?

The IUPAC name of (7R,17R)-10,13-dimethyl-7-[3-[(2-methylpropan-2-yl)oxy]propyl]spiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione (CID 70863463) is (7R,17R)-10,13-dimethyl-7-[3-[(2-methylpropan-2-yl)oxy]propyl]spiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione.

What is the SMILES notation for (7R,17R)-10,13-dimethyl-7-[3-[(2-methylpropan-2-yl)oxy]propyl]spiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione?

The canonical SMILES for (7R,17R)-10,13-dimethyl-7-[3-[(2-methylpropan-2-yl)oxy]propyl]spiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione is CC(C)(C)OCCCC1CC2=CC(=O)CCC2(C)C2CCC3(C)C(CC[C@@]34CCC(=O)O4)C12.

What is the InChIKey of (7R,17R)-10,13-dimethyl-7-[3-[(2-methylpropan-2-yl)oxy]propyl]spiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione?

The InChIKey is DKZSNOAUCDEVGN-FIRLFNBCSA-N. The full InChI is InChI=1S/C29H44O4/c1-26(2,3)32-16-6-7-19-17-20-18-21(30)8-12-27(20,4)22-9-13-28(5)23(25(19)22)10-14-29(28)15-11-24(31)33-29/h18-19,22-23,25H,6-17H2,1-5H3/t19?,22?,23?,25?,27?,28?,29-/m1/s1.

What are the key properties of (7R,17R)-10,13-dimethyl-7-[3-[(2-methylpropan-2-yl)oxy]propyl]spiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione?

(7R,17R)-10,13-dimethyl-7-[3-[(2-methylpropan-2-yl)oxy]propyl]spiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione has a molecular weight of 456.67 g/mol, XLogP of 6.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (7R,17R)-10,13-dimethyl-7-[3-[(2-methylpropan-2-yl)oxy]propyl]spiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione is sourced from PubChem (CID 70863463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).