(7R,8R,9S,13S,14S,17S)-17-methoxy-3-(methoxymethoxy)-13-methyl-7-[4-[2-(2-propoxyethoxy)ethoxy]butyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene

C32H52O6 — CID 90287772

About (7R,8R,9S,13S,14S,17S)-17-methoxy-3-(methoxymethoxy)-13-methyl-7-[4-[2-(2-propoxyethoxy)ethoxy]butyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene

(7R,8R,9S,13S,14S,17S)-17-methoxy-3-(methoxymethoxy)-13-methyl-7-[4-[2-(2-propoxyethoxy)ethoxy]butyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene (PubChem CID 90287772) has the molecular formula C32H52O6 and a molecular weight of 532.76 g/mol. Its IUPAC name is (7R,8R,9S,13S,14S,17S)-17-methoxy-3-(methoxymethoxy)-13-methyl-7-[4-[2-(2-propoxyethoxy)ethoxy]butyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene.

Molecular Properties

• Compound Name: (7R,8R,9S,13S,14S,17S)-17-methoxy-3-(methoxymethoxy)-13-methyl-7-[4-[2-(2-propoxyethoxy)ethoxy]butyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
• PubChem CID: 90287772
• Molecular Formula: C32H52O6
• Molecular Weight: 532.76 g/mol
• Exact Mass: 532.38
• IUPAC Name: (7R,8R,9S,13S,14S,17S)-17-methoxy-3-(methoxymethoxy)-13-methyl-7-[4-[2-(2-propoxyethoxy)ethoxy]butyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
• SMILES: CCCOCCOCCOCCCC[C@@H]1Cc2cc(OCOC)ccc2[C@H]2CC[C@]3(C)[C@@H](OC)CC[C@H]3[C@H]12
• InChI: InChI=1S/C32H52O6/c1-5-15-35-17-19-37-20-18-36-16-7-6-8-24-21-25-22-26(38-23-33-3)9-10-27(25)28-13-14-32(2)29(31(24)28)11-12-30(32)34-4/h9-10,22,24,28-31H,5-8,11-21,23H2,1-4H3/t24-,28-,29+,30+,31-,32+/m1/s1
• InChIKey: IKMQEXQSQYYCGD-YVAHLQCFSA-N
• XLogP: 6.40
• TPSA: 55.38 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.76
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 (7R,8R,9S,13S,14S,17S)-17-methoxy-3-(methoxymethoxy)-13-methyl-7-[4-[2-(2-propoxyethoxy)ethoxy]butyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene?

The IUPAC name of (7R,8R,9S,13S,14S,17S)-17-methoxy-3-(methoxymethoxy)-13-methyl-7-[4-[2-(2-propoxyethoxy)ethoxy]butyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene (CID 90287772) is (7R,8R,9S,13S,14S,17S)-17-methoxy-3-(methoxymethoxy)-13-methyl-7-[4-[2-(2-propoxyethoxy)ethoxy]butyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene.

What is the SMILES notation for (7R,8R,9S,13S,14S,17S)-17-methoxy-3-(methoxymethoxy)-13-methyl-7-[4-[2-(2-propoxyethoxy)ethoxy]butyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene?

The canonical SMILES for (7R,8R,9S,13S,14S,17S)-17-methoxy-3-(methoxymethoxy)-13-methyl-7-[4-[2-(2-propoxyethoxy)ethoxy]butyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene is CCCOCCOCCOCCCC[C@@H]1Cc2cc(OCOC)ccc2[C@H]2CC[C@]3(C)[C@@H](OC)CC[C@H]3[C@H]12.

What is the InChIKey of (7R,8R,9S,13S,14S,17S)-17-methoxy-3-(methoxymethoxy)-13-methyl-7-[4-[2-(2-propoxyethoxy)ethoxy]butyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene?

The InChIKey is IKMQEXQSQYYCGD-YVAHLQCFSA-N. The full InChI is InChI=1S/C32H52O6/c1-5-15-35-17-19-37-20-18-36-16-7-6-8-24-21-25-22-26(38-23-33-3)9-10-27(25)28-13-14-32(2)29(31(24)28)11-12-30(32)34-4/h9-10,22,24,28-31H,5-8,11-21,23H2,1-4H3/t24-,28-,29+,30+,31-,32+/m1/s1.

What are the key properties of (7R,8R,9S,13S,14S,17S)-17-methoxy-3-(methoxymethoxy)-13-methyl-7-[4-[2-(2-propoxyethoxy)ethoxy]butyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene?

(7R,8R,9S,13S,14S,17S)-17-methoxy-3-(methoxymethoxy)-13-methyl-7-[4-[2-(2-propoxyethoxy)ethoxy]butyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene has a molecular weight of 532.76 g/mol, XLogP of 6.40, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (7R,8R,9S,13S,14S,17S)-17-methoxy-3-(methoxymethoxy)-13-methyl-7-[4-[2-(2-propoxyethoxy)ethoxy]butyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene is sourced from PubChem (CID 90287772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).