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

C24H37ClO5 — CID 66795793

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

(8R,9S,13S,14S,17S)-3,17-bis(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene;chloro(methoxy)methane (PubChem CID 66795793) has the molecular formula C24H37ClO5 and a molecular weight of 441.01 g/mol. Its IUPAC name is (8R,9S,13S,14S,17S)-3,17-bis(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene;chloro(methoxy)methane.

Molecular Properties

• Compound Name: (8R,9S,13S,14S,17S)-3,17-bis(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene;chloro(methoxy)methane
• PubChem CID: 66795793
• Molecular Formula: C24H37ClO5
• Molecular Weight: 441.01 g/mol
• Exact Mass: 440.23
• IUPAC Name: (8R,9S,13S,14S,17S)-3,17-bis(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene;chloro(methoxy)methane
• SMILES: COCCl.COCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OCOC)CC[C@@H]12
• InChI: InChI=1S/C22H32O4.C2H5ClO/c1-22-11-10-18-17-7-5-16(25-13-23-2)12-15(17)4-6-19(18)20(22)8-9-21(22)26-14-24-3;1-4-2-3/h5,7,12,18-21H,4,6,8-11,13-14H2,1-3H3;2H2,1H3/t18-,19-,20+,21+,22+;/m1./s1
• InChIKey: BCMDGRHXDWCZDD-YLYYYEHWSA-N
• XLogP: 5.34
• 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	441.01
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (8R,9S,13S,14S,17S)-3,17-bis(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene;chloro(methoxy)methane (CID 66795793) is (8R,9S,13S,14S,17S)-3,17-bis(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene;chloro(methoxy)methane.

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

The canonical SMILES for (8R,9S,13S,14S,17S)-3,17-bis(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene;chloro(methoxy)methane is COCCl.COCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OCOC)CC[C@@H]12.

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

The InChIKey is BCMDGRHXDWCZDD-YLYYYEHWSA-N. The full InChI is InChI=1S/C22H32O4.C2H5ClO/c1-22-11-10-18-17-7-5-16(25-13-23-2)12-15(17)4-6-19(18)20(22)8-9-21(22)26-14-24-3;1-4-2-3/h5,7,12,18-21H,4,6,8-11,13-14H2,1-3H3;2H2,1H3/t18-,19-,20+,21+,22+;/m1./s1.

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

(8R,9S,13S,14S,17S)-3,17-bis(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene;chloro(methoxy)methane has a molecular weight of 441.01 g/mol, XLogP of 5.34, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (8R,9S,13S,14S,17S)-3,17-bis(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene;chloro(methoxy)methane is sourced from PubChem (CID 66795793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).