[(Z)-2-[3-(methoxymethoxy)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]hex-4-en-3-yl] propanoate

C30H46O4 — CID 5379789

About [(Z)-2-[3-(methoxymethoxy)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]hex-4-en-3-yl] propanoate

[(Z)-2-[3-(methoxymethoxy)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]hex-4-en-3-yl] propanoate (PubChem CID 5379789) has the molecular formula C30H46O4 and a molecular weight of 470.69 g/mol. Its IUPAC name is [(Z)-2-[3-(methoxymethoxy)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]hex-4-en-3-yl] propanoate.

Molecular Properties

• Compound Name: [(Z)-2-[3-(methoxymethoxy)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]hex-4-en-3-yl] propanoate
• PubChem CID: 5379789
• Molecular Formula: C30H46O4
• Molecular Weight: 470.69 g/mol
• Exact Mass: 470.34
• IUPAC Name: [(Z)-2-[3-(methoxymethoxy)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]hex-4-en-3-yl] propanoate
• SMILES: C/C=C\C(OC(=O)CC)C(C)C1CCC2C3=CC=C4CC(OCOC)CCC4(C)C3CCC21C
• InChI: InChI=1S/C30H46O4/c1-7-9-27(34-28(31)8-2)20(3)24-12-13-25-23-11-10-21-18-22(33-19-32-6)14-16-29(21,4)26(23)15-17-30(24,25)5/h7,9-11,20,22,24-27H,8,12-19H2,1-6H3/b9-7-
• InChIKey: LYMHJYJICDTQMI-CLFYSBASSA-N
• XLogP: 7.01
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.69
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(Z)-2-[3-(methoxymethoxy)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]hex-4-en-3-yl] propanoate?

The IUPAC name of [(Z)-2-[3-(methoxymethoxy)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]hex-4-en-3-yl] propanoate (CID 5379789) is [(Z)-2-[3-(methoxymethoxy)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]hex-4-en-3-yl] propanoate.

What is the SMILES notation for [(Z)-2-[3-(methoxymethoxy)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]hex-4-en-3-yl] propanoate?

The canonical SMILES for [(Z)-2-[3-(methoxymethoxy)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]hex-4-en-3-yl] propanoate is C/C=C\C(OC(=O)CC)C(C)C1CCC2C3=CC=C4CC(OCOC)CCC4(C)C3CCC21C.

What is the InChIKey of [(Z)-2-[3-(methoxymethoxy)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]hex-4-en-3-yl] propanoate?

The InChIKey is LYMHJYJICDTQMI-CLFYSBASSA-N. The full InChI is InChI=1S/C30H46O4/c1-7-9-27(34-28(31)8-2)20(3)24-12-13-25-23-11-10-21-18-22(33-19-32-6)14-16-29(21,4)26(23)15-17-30(24,25)5/h7,9-11,20,22,24-27H,8,12-19H2,1-6H3/b9-7-.

What are the key properties of [(Z)-2-[3-(methoxymethoxy)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]hex-4-en-3-yl] propanoate?

[(Z)-2-[3-(methoxymethoxy)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]hex-4-en-3-yl] propanoate has a molecular weight of 470.69 g/mol, XLogP of 7.01, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-2-[3-(methoxymethoxy)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]hex-4-en-3-yl] propanoate is sourced from PubChem (CID 5379789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).