sodium;(8R,9S,13S,14S,17S)-3,17-bis(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene;(8R,9S,13S,14S,17S)-3,17-bis(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-6-ol;(8R,9S,13S,14S,17S)-3,17-bis(methoxymethoxy)-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one;chloro(methoxy)methane;ethyl 2-diethoxyphosphorylacetate;hydride;(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol

C94H141ClNaO22P — CID 161019031

About sodium;(8R,9S,13S,14S,17S)-3,17-bis(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene;(8R,9S,13S,14S,17S)-3,17-bis(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-6-ol;(8R,9S,13S,14S,17S)-3,17-bis(methoxymethoxy)-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one;chloro(methoxy)methane;ethyl 2-diethoxyphosphorylacetate;hydride;(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol

sodium;(8R,9S,13S,14S,17S)-3,17-bis(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene;(8R,9S,13S,14S,17S)-3,17-bis(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-6-ol;(8R,9S,13S,14S,17S)-3,17-bis(methoxymethoxy)-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one;chloro(methoxy)methane;ethyl 2-diethoxyphosphorylacetate;hydride;(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol (PubChem CID 161019031) has the molecular formula C94H141ClNaO22P and a molecular weight of 1712.56 g/mol. Its IUPAC name is sodium;(8R,9S,13S,14S,17S)-3,17-bis(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene;(8R,9S,13S,14S,17S)-3,17-bis(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-6-ol;(8R,9S,13S,14S,17S)-3,17-bis(methoxymethoxy)-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one;chloro(methoxy)methane;ethyl 2-diethoxyphosphorylacetate;hydride;(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol.

Molecular Properties

• Compound Name: sodium;(8R,9S,13S,14S,17S)-3,17-bis(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene;(8R,9S,13S,14S,17S)-3,17-bis(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-6-ol;(8R,9S,13S,14S,17S)-3,17-bis(methoxymethoxy)-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one;chloro(methoxy)methane;ethyl 2-diethoxyphosphorylacetate;hydride;(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
• PubChem CID: 161019031
• Molecular Formula: C94H141ClNaO22P
• Molecular Weight: 1712.56 g/mol
• Exact Mass: 1710.92
• IUPAC Name: sodium;(8R,9S,13S,14S,17S)-3,17-bis(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene;(8R,9S,13S,14S,17S)-3,17-bis(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-6-ol;(8R,9S,13S,14S,17S)-3,17-bis(methoxymethoxy)-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one;chloro(methoxy)methane;ethyl 2-diethoxyphosphorylacetate;hydride;(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
• SMILES: CCOC(=O)CP(=O)(OCC)OCC.COCCl.COCOc1ccc2c(c1)C(=O)C[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OCOC)CC[C@@H]12.COCOc1ccc2c(c1)C(O)C[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OCOC)CC[C@@H]12.COCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OCOC)CC[C@@H]12.C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O.[H-].[Na+]
• InChI: InChI=1S/C22H32O5.C22H30O5.C22H32O4.C18H24O2.C8H17O5P.C2H5ClO.Na.H/c2*1-22-9-8-16-15-5-4-14(26-12-24-2)10-18(15)20(23)11-17(16)19(22)6-7-21(22)27-13-25-3;1-22-11-10-18-17-7-5-16(25-13-23-2)12-15(17)4-6-19(18)20(22)8-9-21(22)26-14-24-3;1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20;1-4-11-8(9)7-14(10,12-5-2)13-6-3;1-4-2-3;;/h4-5,10,16-17,19-21,23H,6-9,11-13H2,1-3H3;4-5,10,16-17,19,21H,6-9,11-13H2,1-3H3;5,7,12,18-21H,4,6,8-11,13-14H2,1-3H3;3,5,10,14-17,19-20H,2,4,6-9H2,1H3;4-7H2,1-3H3;2H2,1H3;;/q;;;;;;+1;-1/t16-,17-,19+,20?,21+,22+;16-,17-,19+,21+,22+;18-,19-,20+,21+,22+;14-,15-,16+,17+,18+;;;;/m1111..../s1
• InChIKey: BFWUBCILIWWGOR-KAOVATBMSA-N
• XLogP: 16.05
• TPSA: 259.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 22
• Rotatable Bonds: 26
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1712.56
LogP ≤ 5	16.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium;(8R,9S,13S,14S,17S)-3,17-bis(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene;(8R,9S,13S,14S,17S)-3,17-bis(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-6-ol;(8R,9S,13S,14S,17S)-3,17-bis(methoxymethoxy)-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one;chloro(methoxy)methane;ethyl 2-diethoxyphosphorylacetate;hydride;(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?

The IUPAC name of sodium;(8R,9S,13S,14S,17S)-3,17-bis(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene;(8R,9S,13S,14S,17S)-3,17-bis(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-6-ol;(8R,9S,13S,14S,17S)-3,17-bis(methoxymethoxy)-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one;chloro(methoxy)methane;ethyl 2-diethoxyphosphorylacetate;hydride;(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol (CID 161019031) is sodium;(8R,9S,13S,14S,17S)-3,17-bis(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene;(8R,9S,13S,14S,17S)-3,17-bis(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-6-ol;(8R,9S,13S,14S,17S)-3,17-bis(methoxymethoxy)-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one;chloro(methoxy)methane;ethyl 2-diethoxyphosphorylacetate;hydride;(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol.

What is the SMILES notation for sodium;(8R,9S,13S,14S,17S)-3,17-bis(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene;(8R,9S,13S,14S,17S)-3,17-bis(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-6-ol;(8R,9S,13S,14S,17S)-3,17-bis(methoxymethoxy)-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one;chloro(methoxy)methane;ethyl 2-diethoxyphosphorylacetate;hydride;(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?

The canonical SMILES for sodium;(8R,9S,13S,14S,17S)-3,17-bis(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene;(8R,9S,13S,14S,17S)-3,17-bis(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-6-ol;(8R,9S,13S,14S,17S)-3,17-bis(methoxymethoxy)-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one;chloro(methoxy)methane;ethyl 2-diethoxyphosphorylacetate;hydride;(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol is CCOC(=O)CP(=O)(OCC)OCC.COCCl.COCOc1ccc2c(c1)C(=O)C[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OCOC)CC[C@@H]12.COCOc1ccc2c(c1)C(O)C[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OCOC)CC[C@@H]12.COCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OCOC)CC[C@@H]12.C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O.[H-].[Na+].

What is the InChIKey of sodium;(8R,9S,13S,14S,17S)-3,17-bis(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene;(8R,9S,13S,14S,17S)-3,17-bis(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-6-ol;(8R,9S,13S,14S,17S)-3,17-bis(methoxymethoxy)-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one;chloro(methoxy)methane;ethyl 2-diethoxyphosphorylacetate;hydride;(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?

The InChIKey is BFWUBCILIWWGOR-KAOVATBMSA-N. The full InChI is InChI=1S/C22H32O5.C22H30O5.C22H32O4.C18H24O2.C8H17O5P.C2H5ClO.Na.H/c2*1-22-9-8-16-15-5-4-14(26-12-24-2)10-18(15)20(23)11-17(16)19(22)6-7-21(22)27-13-25-3;1-22-11-10-18-17-7-5-16(25-13-23-2)12-15(17)4-6-19(18)20(22)8-9-21(22)26-14-24-3;1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20;1-4-11-8(9)7-14(10,12-5-2)13-6-3;1-4-2-3;;/h4-5,10,16-17,19-21,23H,6-9,11-13H2,1-3H3;4-5,10,16-17,19,21H,6-9,11-13H2,1-3H3;5,7,12,18-21H,4,6,8-11,13-14H2,1-3H3;3,5,10,14-17,19-20H,2,4,6-9H2,1H3;4-7H2,1-3H3;2H2,1H3;;/q;;;;;;+1;-1/t16-,17-,19+,20?,21+,22+;16-,17-,19+,21+,22+;18-,19-,20+,21+,22+;14-,15-,16+,17+,18+;;;;/m1111..../s1.

What are the key properties of sodium;(8R,9S,13S,14S,17S)-3,17-bis(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene;(8R,9S,13S,14S,17S)-3,17-bis(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-6-ol;(8R,9S,13S,14S,17S)-3,17-bis(methoxymethoxy)-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one;chloro(methoxy)methane;ethyl 2-diethoxyphosphorylacetate;hydride;(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?

sodium;(8R,9S,13S,14S,17S)-3,17-bis(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene;(8R,9S,13S,14S,17S)-3,17-bis(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-6-ol;(8R,9S,13S,14S,17S)-3,17-bis(methoxymethoxy)-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one;chloro(methoxy)methane;ethyl 2-diethoxyphosphorylacetate;hydride;(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 1712.56 g/mol, XLogP of 16.05, 26 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;(8R,9S,13S,14S,17S)-3,17-bis(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene;(8R,9S,13S,14S,17S)-3,17-bis(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-6-ol;(8R,9S,13S,14S,17S)-3,17-bis(methoxymethoxy)-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one;chloro(methoxy)methane;ethyl 2-diethoxyphosphorylacetate;hydride;(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 161019031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).