(8R,9R,13S,14R,17S)-3,17-bis(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-2-carbaldehyde

C23H32O5 — CID 131700393

About (8R,9R,13S,14R,17S)-3,17-bis(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-2-carbaldehyde

(8R,9R,13S,14R,17S)-3,17-bis(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-2-carbaldehyde (PubChem CID 131700393) has the molecular formula C23H32O5 and a molecular weight of 388.50 g/mol. Its IUPAC name is (8R,9R,13S,14R,17S)-3,17-bis(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-2-carbaldehyde.

Molecular Properties

• Compound Name: (8R,9R,13S,14R,17S)-3,17-bis(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-2-carbaldehyde
• PubChem CID: 131700393
• Molecular Formula: C23H32O5
• Molecular Weight: 388.50 g/mol
• Exact Mass: 388.22
• IUPAC Name: (8R,9R,13S,14R,17S)-3,17-bis(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-2-carbaldehyde
• SMILES: COCOc1cc2c(cc1C=O)[C@@H]1CC[C@]3(C)[C@@H](OCOC)CC[C@@H]3[C@@H]1CC2
• InChI: InChI=1S/C23H32O5/c1-23-9-8-17-18(20(23)6-7-22(23)28-14-26-3)5-4-15-11-21(27-13-25-2)16(12-24)10-19(15)17/h10-12,17-18,20,22H,4-9,13-14H2,1-3H3/t17-,18-,20-,22+,23+/m1/s1
• InChIKey: PGRCGHQMTWFDPC-DCPIRQFCSA-N
• XLogP: 4.33
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	388.50
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8R,9R,13S,14R,17S)-3,17-bis(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-2-carbaldehyde?

The IUPAC name of (8R,9R,13S,14R,17S)-3,17-bis(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-2-carbaldehyde (CID 131700393) is (8R,9R,13S,14R,17S)-3,17-bis(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-2-carbaldehyde.

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

The canonical SMILES for (8R,9R,13S,14R,17S)-3,17-bis(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-2-carbaldehyde is COCOc1cc2c(cc1C=O)[C@@H]1CC[C@]3(C)[C@@H](OCOC)CC[C@@H]3[C@@H]1CC2.

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

The InChIKey is PGRCGHQMTWFDPC-DCPIRQFCSA-N. The full InChI is InChI=1S/C23H32O5/c1-23-9-8-17-18(20(23)6-7-22(23)28-14-26-3)5-4-15-11-21(27-13-25-2)16(12-24)10-19(15)17/h10-12,17-18,20,22H,4-9,13-14H2,1-3H3/t17-,18-,20-,22+,23+/m1/s1.

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

(8R,9R,13S,14R,17S)-3,17-bis(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-2-carbaldehyde has a molecular weight of 388.50 g/mol, XLogP of 4.33, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (8R,9R,13S,14R,17S)-3,17-bis(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-2-carbaldehyde is sourced from PubChem (CID 131700393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).