magnesium;ethane;(3S,8R,9S,10R,13R,14S,17R)-3-ethyl-17-[(2R)-5-(1-hydroxycyclopropyl)pentan-2-yl]-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;methane;methyl (5R)-5-[(3S,8R,9S,10R,13R,14S,17R)-3-ethyl-3-hydroxy-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexanoate;methyl (Z,5R)-5-[(3S,8R,9S,10R,13R,14S,17R)-3-ethyl-3-hydroxy-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hex-2-enoate;tetrakis(propan-2-ol);titanium;bromide

C97H173BrMgO12Ti — CID 163692116

About magnesium;ethane;(3S,8R,9S,10R,13R,14S,17R)-3-ethyl-17-[(2R)-5-(1-hydroxycyclopropyl)pentan-2-yl]-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;methane;methyl (5R)-5-[(3S,8R,9S,10R,13R,14S,17R)-3-ethyl-3-hydroxy-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexanoate;methyl (Z,5R)-5-[(3S,8R,9S,10R,13R,14S,17R)-3-ethyl-3-hydroxy-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hex-2-enoate;tetrakis(propan-2-ol);titanium;bromide

magnesium;ethane;(3S,8R,9S,10R,13R,14S,17R)-3-ethyl-17-[(2R)-5-(1-hydroxycyclopropyl)pentan-2-yl]-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;methane;methyl (5R)-5-[(3S,8R,9S,10R,13R,14S,17R)-3-ethyl-3-hydroxy-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexanoate;methyl (Z,5R)-5-[(3S,8R,9S,10R,13R,14S,17R)-3-ethyl-3-hydroxy-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hex-2-enoate;tetrakis(propan-2-ol);titanium;bromide (PubChem CID 163692116) has the molecular formula C97H173BrMgO12Ti and a molecular weight of 1683.51 g/mol. Its IUPAC name is magnesium;ethane;(3S,8R,9S,10R,13R,14S,17R)-3-ethyl-17-[(2R)-5-(1-hydroxycyclopropyl)pentan-2-yl]-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;methane;methyl (5R)-5-[(3S,8R,9S,10R,13R,14S,17R)-3-ethyl-3-hydroxy-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexanoate;methyl (Z,5R)-5-[(3S,8R,9S,10R,13R,14S,17R)-3-ethyl-3-hydroxy-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hex-2-enoate;tetrakis(propan-2-ol);titanium;bromide.

Molecular Properties

• Compound Name: magnesium;ethane;(3S,8R,9S,10R,13R,14S,17R)-3-ethyl-17-[(2R)-5-(1-hydroxycyclopropyl)pentan-2-yl]-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;methane;methyl (5R)-5-[(3S,8R,9S,10R,13R,14S,17R)-3-ethyl-3-hydroxy-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexanoate;methyl (Z,5R)-5-[(3S,8R,9S,10R,13R,14S,17R)-3-ethyl-3-hydroxy-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hex-2-enoate;tetrakis(propan-2-ol);titanium;bromide
• PubChem CID: 163692116
• Molecular Formula: C97H173BrMgO12Ti
• Molecular Weight: 1683.51 g/mol
• Exact Mass: 1681.14
• IUPAC Name: magnesium;ethane;(3S,8R,9S,10R,13R,14S,17R)-3-ethyl-17-[(2R)-5-(1-hydroxycyclopropyl)pentan-2-yl]-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;methane;methyl (5R)-5-[(3S,8R,9S,10R,13R,14S,17R)-3-ethyl-3-hydroxy-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexanoate;methyl (Z,5R)-5-[(3S,8R,9S,10R,13R,14S,17R)-3-ethyl-3-hydroxy-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hex-2-enoate;tetrakis(propan-2-ol);titanium;bromide
• SMILES: C.CC(C)O.CC(C)O.CC(C)O.CC(C)O.CC[C@]1(O)CC[C@H]2C(=CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)C/C=C\C(=O)OC)CC[C@@H]32)C1.CC[C@]1(O)CC[C@H]2C(=CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCCC(=O)OC)CC[C@@H]32)C1.CC[C@]1(O)CC[C@H]2C(=CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCCC4(O)CC4)CC[C@@H]32)C1.[Br-].[CH2-]C.[Mg+2].[Ti]
• InChI: InChI=1S/C28H46O2.C27H44O3.C27H42O3.4C3H8O.C2H5.CH4.BrH.Mg.Ti/c1-4-27(29)15-12-21-20(18-27)7-8-23-22(21)11-14-26(3)24(9-10-25(23)26)19(2)6-5-13-28(30)16-17-28;2*1-5-27(29)16-14-20-19(17-27)9-10-22-21(20)13-15-26(3)23(11-12-24(22)26)18(2)7-6-8-25(28)30-4;4*1-3(2)4;1-2;;;;/h7,19,21-25,29-30H,4-6,8-18H2,1-3H3;9,18,20-24,29H,5-8,10-17H2,1-4H3;6,8-9,18,20-24,29H,5,7,10-17H2,1-4H3;4*3-4H,1-2H3;1H2,2H3;1H4;1H;;/q;;;;;;;-1;;;+2;/p-1/b;;8-6-;;;;;;;;;/t19-,21+,22-,23-,24-,25+,26-,27+;2*18-,20+,21-,22-,23-,24+,26-,27+;;;;;;;;;/m111........./s1
• InChIKey: DTTIVRDTBWLIIP-XXKJBMENSA-M
• XLogP: 18.66
• TPSA: 214.44 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1683.51
LogP ≤ 5	18.66
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of magnesium;ethane;(3S,8R,9S,10R,13R,14S,17R)-3-ethyl-17-[(2R)-5-(1-hydroxycyclopropyl)pentan-2-yl]-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;methane;methyl (5R)-5-[(3S,8R,9S,10R,13R,14S,17R)-3-ethyl-3-hydroxy-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexanoate;methyl (Z,5R)-5-[(3S,8R,9S,10R,13R,14S,17R)-3-ethyl-3-hydroxy-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hex-2-enoate;tetrakis(propan-2-ol);titanium;bromide?

The IUPAC name of magnesium;ethane;(3S,8R,9S,10R,13R,14S,17R)-3-ethyl-17-[(2R)-5-(1-hydroxycyclopropyl)pentan-2-yl]-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;methane;methyl (5R)-5-[(3S,8R,9S,10R,13R,14S,17R)-3-ethyl-3-hydroxy-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexanoate;methyl (Z,5R)-5-[(3S,8R,9S,10R,13R,14S,17R)-3-ethyl-3-hydroxy-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hex-2-enoate;tetrakis(propan-2-ol);titanium;bromide (CID 163692116) is magnesium;ethane;(3S,8R,9S,10R,13R,14S,17R)-3-ethyl-17-[(2R)-5-(1-hydroxycyclopropyl)pentan-2-yl]-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;methane;methyl (5R)-5-[(3S,8R,9S,10R,13R,14S,17R)-3-ethyl-3-hydroxy-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexanoate;methyl (Z,5R)-5-[(3S,8R,9S,10R,13R,14S,17R)-3-ethyl-3-hydroxy-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hex-2-enoate;tetrakis(propan-2-ol);titanium;bromide.

What is the SMILES notation for magnesium;ethane;(3S,8R,9S,10R,13R,14S,17R)-3-ethyl-17-[(2R)-5-(1-hydroxycyclopropyl)pentan-2-yl]-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;methane;methyl (5R)-5-[(3S,8R,9S,10R,13R,14S,17R)-3-ethyl-3-hydroxy-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexanoate;methyl (Z,5R)-5-[(3S,8R,9S,10R,13R,14S,17R)-3-ethyl-3-hydroxy-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hex-2-enoate;tetrakis(propan-2-ol);titanium;bromide?

The canonical SMILES for magnesium;ethane;(3S,8R,9S,10R,13R,14S,17R)-3-ethyl-17-[(2R)-5-(1-hydroxycyclopropyl)pentan-2-yl]-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;methane;methyl (5R)-5-[(3S,8R,9S,10R,13R,14S,17R)-3-ethyl-3-hydroxy-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexanoate;methyl (Z,5R)-5-[(3S,8R,9S,10R,13R,14S,17R)-3-ethyl-3-hydroxy-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hex-2-enoate;tetrakis(propan-2-ol);titanium;bromide is C.CC(C)O.CC(C)O.CC(C)O.CC(C)O.CC[C@]1(O)CC[C@H]2C(=CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)C/C=C\C(=O)OC)CC[C@@H]32)C1.CC[C@]1(O)CC[C@H]2C(=CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCCC(=O)OC)CC[C@@H]32)C1.CC[C@]1(O)CC[C@H]2C(=CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCCC4(O)CC4)CC[C@@H]32)C1.[Br-].[CH2-]C.[Mg+2].[Ti].

What is the InChIKey of magnesium;ethane;(3S,8R,9S,10R,13R,14S,17R)-3-ethyl-17-[(2R)-5-(1-hydroxycyclopropyl)pentan-2-yl]-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;methane;methyl (5R)-5-[(3S,8R,9S,10R,13R,14S,17R)-3-ethyl-3-hydroxy-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexanoate;methyl (Z,5R)-5-[(3S,8R,9S,10R,13R,14S,17R)-3-ethyl-3-hydroxy-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hex-2-enoate;tetrakis(propan-2-ol);titanium;bromide?

The InChIKey is DTTIVRDTBWLIIP-XXKJBMENSA-M. The full InChI is InChI=1S/C28H46O2.C27H44O3.C27H42O3.4C3H8O.C2H5.CH4.BrH.Mg.Ti/c1-4-27(29)15-12-21-20(18-27)7-8-23-22(21)11-14-26(3)24(9-10-25(23)26)19(2)6-5-13-28(30)16-17-28;2*1-5-27(29)16-14-20-19(17-27)9-10-22-21(20)13-15-26(3)23(11-12-24(22)26)18(2)7-6-8-25(28)30-4;4*1-3(2)4;1-2;;;;/h7,19,21-25,29-30H,4-6,8-18H2,1-3H3;9,18,20-24,29H,5-8,10-17H2,1-4H3;6,8-9,18,20-24,29H,5,7,10-17H2,1-4H3;4*3-4H,1-2H3;1H2,2H3;1H4;1H;;/q;;;;;;;-1;;;+2;/p-1/b;;8-6-;;;;;;;;;/t19-,21+,22-,23-,24-,25+,26-,27+;2*18-,20+,21-,22-,23-,24+,26-,27+;;;;;;;;;/m111........./s1.

What are the key properties of magnesium;ethane;(3S,8R,9S,10R,13R,14S,17R)-3-ethyl-17-[(2R)-5-(1-hydroxycyclopropyl)pentan-2-yl]-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;methane;methyl (5R)-5-[(3S,8R,9S,10R,13R,14S,17R)-3-ethyl-3-hydroxy-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexanoate;methyl (Z,5R)-5-[(3S,8R,9S,10R,13R,14S,17R)-3-ethyl-3-hydroxy-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hex-2-enoate;tetrakis(propan-2-ol);titanium;bromide?

magnesium;ethane;(3S,8R,9S,10R,13R,14S,17R)-3-ethyl-17-[(2R)-5-(1-hydroxycyclopropyl)pentan-2-yl]-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;methane;methyl (5R)-5-[(3S,8R,9S,10R,13R,14S,17R)-3-ethyl-3-hydroxy-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexanoate;methyl (Z,5R)-5-[(3S,8R,9S,10R,13R,14S,17R)-3-ethyl-3-hydroxy-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hex-2-enoate;tetrakis(propan-2-ol);titanium;bromide has a molecular weight of 1683.51 g/mol, XLogP of 18.66, 17 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for magnesium;ethane;(3S,8R,9S,10R,13R,14S,17R)-3-ethyl-17-[(2R)-5-(1-hydroxycyclopropyl)pentan-2-yl]-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;methane;methyl (5R)-5-[(3S,8R,9S,10R,13R,14S,17R)-3-ethyl-3-hydroxy-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexanoate;methyl (Z,5R)-5-[(3S,8R,9S,10R,13R,14S,17R)-3-ethyl-3-hydroxy-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hex-2-enoate;tetrakis(propan-2-ol);titanium;bromide is sourced from PubChem (CID 163692116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).