(13S,17S)-3,3-dimethoxy-17-(methoxymethyl)-13-methyl-17-[(1R)-1-methylperoxyethyl]-1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene

C25H40O5 — CID 87706906

About (13S,17S)-3,3-dimethoxy-17-(methoxymethyl)-13-methyl-17-[(1R)-1-methylperoxyethyl]-1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene

(13S,17S)-3,3-dimethoxy-17-(methoxymethyl)-13-methyl-17-[(1R)-1-methylperoxyethyl]-1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene (PubChem CID 87706906) has the molecular formula C25H40O5 and a molecular weight of 420.59 g/mol. Its IUPAC name is (13S,17S)-3,3-dimethoxy-17-(methoxymethyl)-13-methyl-17-[(1R)-1-methylperoxyethyl]-1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene.

Molecular Properties

• Compound Name: (13S,17S)-3,3-dimethoxy-17-(methoxymethyl)-13-methyl-17-[(1R)-1-methylperoxyethyl]-1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene
• PubChem CID: 87706906
• Molecular Formula: C25H40O5
• Molecular Weight: 420.59 g/mol
• Exact Mass: 420.29
• IUPAC Name: (13S,17S)-3,3-dimethoxy-17-(methoxymethyl)-13-methyl-17-[(1R)-1-methylperoxyethyl]-1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene
• SMILES: COC[C@]1([C@@H](C)OOC)CCC2C3CCC4=C(CCC(OC)(OC)C4)C3=CC[C@@]21C
• InChI: InChI=1S/C25H40O5/c1-17(30-29-6)24(16-26-3)13-11-22-21-8-7-18-15-25(27-4,28-5)14-10-19(18)20(21)9-12-23(22,24)2/h9,17,21-22H,7-8,10-16H2,1-6H3/t17-,21?,22?,23+,24+/m1/s1
• InChIKey: NJWKRTZRPMYMLQ-YXTCOGIXSA-N
• XLogP: 5.21
• TPSA: 46.15 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.59
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (13S,17S)-3,3-dimethoxy-17-(methoxymethyl)-13-methyl-17-[(1R)-1-methylperoxyethyl]-1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene?

The IUPAC name of (13S,17S)-3,3-dimethoxy-17-(methoxymethyl)-13-methyl-17-[(1R)-1-methylperoxyethyl]-1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene (CID 87706906) is (13S,17S)-3,3-dimethoxy-17-(methoxymethyl)-13-methyl-17-[(1R)-1-methylperoxyethyl]-1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene.

What is the SMILES notation for (13S,17S)-3,3-dimethoxy-17-(methoxymethyl)-13-methyl-17-[(1R)-1-methylperoxyethyl]-1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene?

The canonical SMILES for (13S,17S)-3,3-dimethoxy-17-(methoxymethyl)-13-methyl-17-[(1R)-1-methylperoxyethyl]-1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene is COC[C@]1([C@@H](C)OOC)CCC2C3CCC4=C(CCC(OC)(OC)C4)C3=CC[C@@]21C.

What is the InChIKey of (13S,17S)-3,3-dimethoxy-17-(methoxymethyl)-13-methyl-17-[(1R)-1-methylperoxyethyl]-1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene?

The InChIKey is NJWKRTZRPMYMLQ-YXTCOGIXSA-N. The full InChI is InChI=1S/C25H40O5/c1-17(30-29-6)24(16-26-3)13-11-22-21-8-7-18-15-25(27-4,28-5)14-10-19(18)20(21)9-12-23(22,24)2/h9,17,21-22H,7-8,10-16H2,1-6H3/t17-,21?,22?,23+,24+/m1/s1.

What are the key properties of (13S,17S)-3,3-dimethoxy-17-(methoxymethyl)-13-methyl-17-[(1R)-1-methylperoxyethyl]-1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene?

(13S,17S)-3,3-dimethoxy-17-(methoxymethyl)-13-methyl-17-[(1R)-1-methylperoxyethyl]-1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene has a molecular weight of 420.59 g/mol, XLogP of 5.21, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (13S,17S)-3,3-dimethoxy-17-(methoxymethyl)-13-methyl-17-[(1R)-1-methylperoxyethyl]-1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene is sourced from PubChem (CID 87706906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).