lithium;alumane;ethoxyethane;hydride;(10R,13S,14S,17S)-17-[(Z)-7-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol;methane;methyl (Z)-2-methyl-6-[(10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoate;(Z)-2-methyl-6-[(10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-enal;(Z)-2-methyl-6-[(10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoic acid;oxolane

C130H216AlLiO12 — CID 158721947

About lithium;alumane;ethoxyethane;hydride;(10R,13S,14S,17S)-17-[(Z)-7-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol;methane;methyl (Z)-2-methyl-6-[(10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoate;(Z)-2-methyl-6-[(10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-enal;(Z)-2-methyl-6-[(10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoic acid;oxolane

lithium;alumane;ethoxyethane;hydride;(10R,13S,14S,17S)-17-[(Z)-7-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol;methane;methyl (Z)-2-methyl-6-[(10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoate;(Z)-2-methyl-6-[(10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-enal;(Z)-2-methyl-6-[(10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoic acid;oxolane (PubChem CID 158721947) has the molecular formula C130H216AlLiO12 and a molecular weight of 2005.07 g/mol. Its IUPAC name is lithium;alumane;ethoxyethane;hydride;(10R,13S,14S,17S)-17-[(Z)-7-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol;methane;methyl (Z)-2-methyl-6-[(10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoate;(Z)-2-methyl-6-[(10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-enal;(Z)-2-methyl-6-[(10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoic acid;oxolane.

Molecular Properties

• Compound Name: lithium;alumane;ethoxyethane;hydride;(10R,13S,14S,17S)-17-[(Z)-7-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol;methane;methyl (Z)-2-methyl-6-[(10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoate;(Z)-2-methyl-6-[(10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-enal;(Z)-2-methyl-6-[(10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoic acid;oxolane
• PubChem CID: 158721947
• Molecular Formula: C130H216AlLiO12
• Molecular Weight: 2005.07 g/mol
• Exact Mass: 2003.63
• IUPAC Name: lithium;alumane;ethoxyethane;hydride;(10R,13S,14S,17S)-17-[(Z)-7-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol;methane;methyl (Z)-2-methyl-6-[(10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoate;(Z)-2-methyl-6-[(10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-enal;(Z)-2-methyl-6-[(10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoic acid;oxolane
• SMILES: C.C/C(=C/CCC(C)[C@@H]1CC[C@]2(C)C3=CCC4C(C)(C)C(=O)CC[C@]4(C)C3CC[C@@]12C)C(=O)O.C/C(=C/CCC(C)[C@@H]1CC[C@]2(C)C3=CCC4C(C)(C)C(O)CC[C@]4(C)C3CC[C@@]12C)CO.C/C(C=O)=C/CCC(C)[C@@H]1CC[C@]2(C)C3=CCC4C(C)(C)C(=O)CC[C@]4(C)C3CC[C@@]12C.C1CCOC1.CCOCC.COC(=O)/C(C)=C\CCC(C)[C@@H]1CC[C@]2(C)C3=CCC4C(C)(C)C(=O)CC[C@]4(C)C3CC[C@@]12C.[AlH3].[H-].[Li+]
• InChI: InChI=1S/C31H48O3.C30H46O3.C30H50O2.C30H46O2.C4H8O.C4H10O.CH4.Al.Li.4H/c1-20(10-9-11-21(2)27(33)34-8)22-14-18-31(7)24-12-13-25-28(3,4)26(32)16-17-29(25,5)23(24)15-19-30(22,31)6;1-19(9-8-10-20(2)26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6;2*1-20(19-31)9-8-10-21(2)22-13-17-30(7)24-11-12-25-27(3,4)26(32)15-16-28(25,5)23(24)14-18-29(22,30)6;1-2-4-5-3-1;1-3-5-4-2;;;;;;;/h11-12,20,22-23,25H,9-10,13-19H2,1-8H3;10-11,19,21-22,24H,8-9,12-18H2,1-7H3,(H,32,33);9,11,21-23,25-26,31-32H,8,10,12-19H2,1-7H3;9,11,19,21-23,25H,8,10,12-18H2,1-7H3;1-4H2;3-4H2,1-2H3;1H4;;;;;;/q;;;;;;;;+1;;;;-1/b21-11-;20-10-;2*20-9-;;;;;;;;;/t20?,22-,23?,25?,29+,30-,31+;19?,21-,22?,24?,28+,29-,30+;21?,22-,23?,25?,26?,28+,29-,30+;21?,22-,23?,25?,28+,29-,30+;;;;;;;;;/m0000........./s1
• InChIKey: AMOPAVSBCMGRKB-FXJAOJSASA-N
• XLogP: 28.74
• TPSA: 190.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2005.07
LogP ≤ 5	28.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', '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 lithium;alumane;ethoxyethane;hydride;(10R,13S,14S,17S)-17-[(Z)-7-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol;methane;methyl (Z)-2-methyl-6-[(10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoate;(Z)-2-methyl-6-[(10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-enal;(Z)-2-methyl-6-[(10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoic acid;oxolane?

The IUPAC name of lithium;alumane;ethoxyethane;hydride;(10R,13S,14S,17S)-17-[(Z)-7-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol;methane;methyl (Z)-2-methyl-6-[(10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoate;(Z)-2-methyl-6-[(10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-enal;(Z)-2-methyl-6-[(10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoic acid;oxolane (CID 158721947) is lithium;alumane;ethoxyethane;hydride;(10R,13S,14S,17S)-17-[(Z)-7-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol;methane;methyl (Z)-2-methyl-6-[(10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoate;(Z)-2-methyl-6-[(10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-enal;(Z)-2-methyl-6-[(10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoic acid;oxolane.

What is the SMILES notation for lithium;alumane;ethoxyethane;hydride;(10R,13S,14S,17S)-17-[(Z)-7-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol;methane;methyl (Z)-2-methyl-6-[(10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoate;(Z)-2-methyl-6-[(10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-enal;(Z)-2-methyl-6-[(10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoic acid;oxolane?

The canonical SMILES for lithium;alumane;ethoxyethane;hydride;(10R,13S,14S,17S)-17-[(Z)-7-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol;methane;methyl (Z)-2-methyl-6-[(10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoate;(Z)-2-methyl-6-[(10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-enal;(Z)-2-methyl-6-[(10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoic acid;oxolane is C.C/C(=C/CCC(C)[C@@H]1CC[C@]2(C)C3=CCC4C(C)(C)C(=O)CC[C@]4(C)C3CC[C@@]12C)C(=O)O.C/C(=C/CCC(C)[C@@H]1CC[C@]2(C)C3=CCC4C(C)(C)C(O)CC[C@]4(C)C3CC[C@@]12C)CO.C/C(C=O)=C/CCC(C)[C@@H]1CC[C@]2(C)C3=CCC4C(C)(C)C(=O)CC[C@]4(C)C3CC[C@@]12C.C1CCOC1.CCOCC.COC(=O)/C(C)=C\CCC(C)[C@@H]1CC[C@]2(C)C3=CCC4C(C)(C)C(=O)CC[C@]4(C)C3CC[C@@]12C.[AlH3].[H-].[Li+].

What is the InChIKey of lithium;alumane;ethoxyethane;hydride;(10R,13S,14S,17S)-17-[(Z)-7-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol;methane;methyl (Z)-2-methyl-6-[(10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoate;(Z)-2-methyl-6-[(10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-enal;(Z)-2-methyl-6-[(10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoic acid;oxolane?

The InChIKey is AMOPAVSBCMGRKB-FXJAOJSASA-N. The full InChI is InChI=1S/C31H48O3.C30H46O3.C30H50O2.C30H46O2.C4H8O.C4H10O.CH4.Al.Li.4H/c1-20(10-9-11-21(2)27(33)34-8)22-14-18-31(7)24-12-13-25-28(3,4)26(32)16-17-29(25,5)23(24)15-19-30(22,31)6;1-19(9-8-10-20(2)26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6;2*1-20(19-31)9-8-10-21(2)22-13-17-30(7)24-11-12-25-27(3,4)26(32)15-16-28(25,5)23(24)14-18-29(22,30)6;1-2-4-5-3-1;1-3-5-4-2;;;;;;;/h11-12,20,22-23,25H,9-10,13-19H2,1-8H3;10-11,19,21-22,24H,8-9,12-18H2,1-7H3,(H,32,33);9,11,21-23,25-26,31-32H,8,10,12-19H2,1-7H3;9,11,19,21-23,25H,8,10,12-18H2,1-7H3;1-4H2;3-4H2,1-2H3;1H4;;;;;;/q;;;;;;;;+1;;;;-1/b21-11-;20-10-;2*20-9-;;;;;;;;;/t20?,22-,23?,25?,29+,30-,31+;19?,21-,22?,24?,28+,29-,30+;21?,22-,23?,25?,26?,28+,29-,30+;21?,22-,23?,25?,28+,29-,30+;;;;;;;;;/m0000........./s1.

What are the key properties of lithium;alumane;ethoxyethane;hydride;(10R,13S,14S,17S)-17-[(Z)-7-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol;methane;methyl (Z)-2-methyl-6-[(10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoate;(Z)-2-methyl-6-[(10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-enal;(Z)-2-methyl-6-[(10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoic acid;oxolane?

lithium;alumane;ethoxyethane;hydride;(10R,13S,14S,17S)-17-[(Z)-7-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol;methane;methyl (Z)-2-methyl-6-[(10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoate;(Z)-2-methyl-6-[(10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-enal;(Z)-2-methyl-6-[(10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoic acid;oxolane has a molecular weight of 2005.07 g/mol, XLogP of 28.74, 22 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;alumane;ethoxyethane;hydride;(10R,13S,14S,17S)-17-[(Z)-7-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol;methane;methyl (Z)-2-methyl-6-[(10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoate;(Z)-2-methyl-6-[(10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-enal;(Z)-2-methyl-6-[(10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoic acid;oxolane is sourced from PubChem (CID 158721947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).