tert-butyl 2-[2-[2-[4-[3-(methoxymethoxy)-13,17-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]butoxy]ethoxy]ethoxy]acetate

C35H56O7 — CID 123997854

About tert-butyl 2-[2-[2-[4-[3-(methoxymethoxy)-13,17-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]butoxy]ethoxy]ethoxy]acetate

tert-butyl 2-[2-[2-[4-[3-(methoxymethoxy)-13,17-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]butoxy]ethoxy]ethoxy]acetate (PubChem CID 123997854) has the molecular formula C35H56O7 and a molecular weight of 588.83 g/mol. Its IUPAC name is tert-butyl 2-[2-[2-[4-[3-(methoxymethoxy)-13,17-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]butoxy]ethoxy]ethoxy]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[2-[2-[4-[3-(methoxymethoxy)-13,17-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]butoxy]ethoxy]ethoxy]acetate
• PubChem CID: 123997854
• Molecular Formula: C35H56O7
• Molecular Weight: 588.83 g/mol
• Exact Mass: 588.40
• IUPAC Name: tert-butyl 2-[2-[2-[4-[3-(methoxymethoxy)-13,17-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]butoxy]ethoxy]ethoxy]acetate
• SMILES: COCOc1ccc2c(c1)CC(CCCCOCCOCCOCC(=O)OC(C)(C)C)C1C2CCC2(C)C(C)CCC12
• InChI: InChI=1S/C35H56O7/c1-25-10-13-31-33-26(9-7-8-16-38-17-18-39-19-20-40-23-32(36)42-34(2,3)4)21-27-22-28(41-24-37-6)11-12-29(27)30(33)14-15-35(25,31)5/h11-12,22,25-26,30-31,33H,7-10,13-21,23-24H2,1-6H3
• InChIKey: HXQVFVKQRJQRTQ-UHFFFAOYSA-N
• XLogP: 6.95
• TPSA: 72.45 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.83
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[2-[4-[3-(methoxymethoxy)-13,17-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]butoxy]ethoxy]ethoxy]acetate?

The IUPAC name of tert-butyl 2-[2-[2-[4-[3-(methoxymethoxy)-13,17-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]butoxy]ethoxy]ethoxy]acetate (CID 123997854) is tert-butyl 2-[2-[2-[4-[3-(methoxymethoxy)-13,17-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]butoxy]ethoxy]ethoxy]acetate.

What is the SMILES notation for tert-butyl 2-[2-[2-[4-[3-(methoxymethoxy)-13,17-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]butoxy]ethoxy]ethoxy]acetate?

The canonical SMILES for tert-butyl 2-[2-[2-[4-[3-(methoxymethoxy)-13,17-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]butoxy]ethoxy]ethoxy]acetate is COCOc1ccc2c(c1)CC(CCCCOCCOCCOCC(=O)OC(C)(C)C)C1C2CCC2(C)C(C)CCC12.

What is the InChIKey of tert-butyl 2-[2-[2-[4-[3-(methoxymethoxy)-13,17-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]butoxy]ethoxy]ethoxy]acetate?

The InChIKey is HXQVFVKQRJQRTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H56O7/c1-25-10-13-31-33-26(9-7-8-16-38-17-18-39-19-20-40-23-32(36)42-34(2,3)4)21-27-22-28(41-24-37-6)11-12-29(27)30(33)14-15-35(25,31)5/h11-12,22,25-26,30-31,33H,7-10,13-21,23-24H2,1-6H3.

What are the key properties of tert-butyl 2-[2-[2-[4-[3-(methoxymethoxy)-13,17-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]butoxy]ethoxy]ethoxy]acetate?

tert-butyl 2-[2-[2-[4-[3-(methoxymethoxy)-13,17-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]butoxy]ethoxy]ethoxy]acetate has a molecular weight of 588.83 g/mol, XLogP of 6.95, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[2-[2-[4-[3-(methoxymethoxy)-13,17-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]butoxy]ethoxy]ethoxy]acetate is sourced from PubChem (CID 123997854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).