lithium;(1S,10aS)-6-methoxy-1,4a-dimethyl-1,3,4,9,10,10a-hexahydrophenanthren-2-one;(1S,10aS)-6-methoxy-1,4a-dimethyl-1,9,10,10a-tetrahydrophenanthren-2-one;(10aR)-6-methoxy-1,1,4a-trimethyl-10,10a-dihydro-9H-phenanthren-2-one;azane;hydride;6-methoxy-1,4a-dimethyl-3,4,9,10-tetrahydrophenanthren-2-one;7-methoxy-3,4-dihydro-2H-naphthalen-1-one;7-methoxy-1-methyl-3,4-dihydro-1H-naphthalen-2-one;pent-1-en-3-one

C97H122LiNO13 — CID 161090223

IUPAClithium;(1S,10aS)-6-methoxy-1,4a-dimethyl-1,3,4,9,10,10a-hexahydrophenanthren-2-one;(1S,10aS)-6-methoxy-1,4a-dimethyl-1,9,10,10a-tetrahydrophenanthren-2-one;(10aR)-6-methoxy-1,1,4a-trimethyl-10,10a-dihydro-9H-phenanthren-2-one;azane;hydride;6-methoxy-1,4a-dimethyl-3,4,9,10-tetrahydrophenanthren-2-one;7-methoxy-3,4-dihydro-2H-naphthalen-1-one;7-methoxy-1-methyl-3,4-dihydro-1H-naphthalen-2-one;pent-1-en-3-one
SMILESC=CC(=O)CC.COc1ccc2c(c1)C(=O)CCC2.COc1ccc2c(c1)C(C)C(=O)CC2.COc1ccc2c(c1)C1(C)C=CC(=O)C(C)(C)[C@@H]1CC2.COc1ccc2c(c1)C1(C)C=CC(=O)[C@@H](C)[C@@H]1CC2.COc1ccc2c(c1)C1(C)CCC(=O)C(C)=C1CC2.COc1ccc2c(c1)C1(C)CCC(=O)[C@@H](C)[C@@H]1CC2.N.[H-].[Li+]
InChIInChI=1S/C18H22O2.C17H22O2.2C17H20O2.C12H14O2.C11H12O2.C5H8O.Li.H3N.H/c1-17(2)15-8-6-12-5-7-13(20-4)11-14(12)18(15,3)10-9-16(17)19;3*1-11-14-7-5-12-4-6-13(19-3)10-15(12)17(14,2)9-8-16(11)18;1-8-11-7-10(14-2)5-3-9(11)4-6-12(8)13;1-13-9-6-5-8-3-2-4-11(12)10(8)7-9;1-3-5(6)4-2;;;/h5,7,9-11,15H,6,8H2,1-4H3;4,6,10-11,14H,5,7-9H2,1-3H3;4,6,10H,5,7-9H2,1-3H3;4,6,8-11,14H,5,7H2,1-3H3;3,5,7-8H,4,6H2,1-2H3;5-7H,2-4H2,1H3;3H,1,4H2,2H3;;1H3;/q;;;;;;;+1;;-1/t15-,18?;11-,14-,17?;;11-,14-,17?;;;;;;/m00.0....../s1
InChIKeyVCDQAPPQGIXYDC-XAOMZGEUSA-N
MW1516.98 g/mol
LogP17.02
Rot. Bonds8

About lithium;(1S,10aS)-6-methoxy-1,4a-dimethyl-1,3,4,9,10,10a-hexahydrophenanthren-2-one;(1S,10aS)-6-methoxy-1,4a-dimethyl-1,9,10,10a-tetrahydrophenanthren-2-one;(10aR)-6-methoxy-1,1,4a-trimethyl-10,10a-dihydro-9H-phenanthren-2-one;azane;hydride;6-methoxy-1,4a-dimethyl-3,4,9,10-tetrahydrophenanthren-2-one;7-methoxy-3,4-dihydro-2H-naphthalen-1-one;7-methoxy-1-methyl-3,4-dihydro-1H-naphthalen-2-one;pent-1-en-3-one

lithium;(1S,10aS)-6-methoxy-1,4a-dimethyl-1,3,4,9,10,10a-hexahydrophenanthren-2-one;(1S,10aS)-6-methoxy-1,4a-dimethyl-1,9,10,10a-tetrahydrophenanthren-2-one;(10aR)-6-methoxy-1,1,4a-trimethyl-10,10a-dihydro-9H-phenanthren-2-one;azane;hydride;6-methoxy-1,4a-dimethyl-3,4,9,10-tetrahydrophenanthren-2-one;7-methoxy-3,4-dihydro-2H-naphthalen-1-one;7-methoxy-1-methyl-3,4-dihydro-1H-naphthalen-2-one;pent-1-en-3-one (PubChem CID 161090223) has the molecular formula C97H122LiNO13 and a molecular weight of 1516.98 g/mol. Its IUPAC name is lithium;(1S,10aS)-6-methoxy-1,4a-dimethyl-1,3,4,9,10,10a-hexahydrophenanthren-2-one;(1S,10aS)-6-methoxy-1,4a-dimethyl-1,9,10,10a-tetrahydrophenanthren-2-one;(10aR)-6-methoxy-1,1,4a-trimethyl-10,10a-dihydro-9H-phenanthren-2-one;azane;hydride;6-methoxy-1,4a-dimethyl-3,4,9,10-tetrahydrophenanthren-2-one;7-methoxy-3,4-dihydro-2H-naphthalen-1-one;7-methoxy-1-methyl-3,4-dihydro-1H-naphthalen-2-one;pent-1-en-3-one.

Molecular Properties

Compound Namelithium;(1S,10aS)-6-methoxy-1,4a-dimethyl-1,3,4,9,10,10a-hexahydrophenanthren-2-one;(1S,10aS)-6-methoxy-1,4a-dimethyl-1,9,10,10a-tetrahydrophenanthren-2-one;(10aR)-6-methoxy-1,1,4a-trimethyl-10,10a-dihydro-9H-phenanthren-2-one;azane;hydride;6-methoxy-1,4a-dimethyl-3,4,9,10-tetrahydrophenanthren-2-one;7-methoxy-3,4-dihydro-2H-naphthalen-1-one;7-methoxy-1-methyl-3,4-dihydro-1H-naphthalen-2-one;pent-1-en-3-one
PubChem CID161090223
Molecular FormulaC97H122LiNO13
Molecular Weight1516.98 g/mol
Exact Mass1515.91
IUPAC Namelithium;(1S,10aS)-6-methoxy-1,4a-dimethyl-1,3,4,9,10,10a-hexahydrophenanthren-2-one;(1S,10aS)-6-methoxy-1,4a-dimethyl-1,9,10,10a-tetrahydrophenanthren-2-one;(10aR)-6-methoxy-1,1,4a-trimethyl-10,10a-dihydro-9H-phenanthren-2-one;azane;hydride;6-methoxy-1,4a-dimethyl-3,4,9,10-tetrahydrophenanthren-2-one;7-methoxy-3,4-dihydro-2H-naphthalen-1-one;7-methoxy-1-methyl-3,4-dihydro-1H-naphthalen-2-one;pent-1-en-3-one
SMILESC=CC(=O)CC.COc1ccc2c(c1)C(=O)CCC2.COc1ccc2c(c1)C(C)C(=O)CC2.COc1ccc2c(c1)C1(C)C=CC(=O)C(C)(C)[C@@H]1CC2.COc1ccc2c(c1)C1(C)C=CC(=O)[C@@H](C)[C@@H]1CC2.COc1ccc2c(c1)C1(C)CCC(=O)C(C)=C1CC2.COc1ccc2c(c1)C1(C)CCC(=O)[C@@H](C)[C@@H]1CC2.N.[H-].[Li+]
InChIInChI=1S/C18H22O2.C17H22O2.2C17H20O2.C12H14O2.C11H12O2.C5H8O.Li.H3N.H/c1-17(2)15-8-6-12-5-7-13(20-4)11-14(12)18(15,3)10-9-16(17)19;3*1-11-14-7-5-12-4-6-13(19-3)10-15(12)17(14,2)9-8-16(11)18;1-8-11-7-10(14-2)5-3-9(11)4-6-12(8)13;1-13-9-6-5-8-3-2-4-11(12)10(8)7-9;1-3-5(6)4-2;;;/h5,7,9-11,15H,6,8H2,1-4H3;4,6,10-11,14H,5,7-9H2,1-3H3;4,6,10H,5,7-9H2,1-3H3;4,6,8-11,14H,5,7H2,1-3H3;3,5,7-8H,4,6H2,1-2H3;5-7H,2-4H2,1H3;3H,1,4H2,2H3;;1H3;/q;;;;;;;+1;;-1/t15-,18?;11-,14-,17?;;11-,14-,17?;;;;;;/m00.0....../s1
InChIKeyVCDQAPPQGIXYDC-XAOMZGEUSA-N
XLogP17.02
TPSA209.87 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001516.98
LogP ≤ 517.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze lithium;(1S,10aS)-6-methoxy-1,4a-dimethyl-1,3,4,9,10,10a-hexahydrophenanthren-2-one;(1S,10aS)-6-methoxy-1,4a-dimethyl-1,9,10,10a-tetrahydrophenanthren-2-one;(10aR)-6-methoxy-1,1,4a-trimethyl-10,10a-dihydro-9H-phenanthren-2-one;azane;hydride;6-methoxy-1,4a-dimethyl-3,4,9,10-tetrahydrophenanthren-2-one;7-methoxy-3,4-dihydro-2H-naphthalen-1-one;7-methoxy-1-methyl-3,4-dihydro-1H-naphthalen-2-one;pent-1-en-3-one with MolForge

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Related Compounds

(1S,10aS)-6-methoxy-1,4a-dimethyl-1,3,4,9,10,10a-hexahydrophenanthren-2-one
CID 58886884
(4aR)-6-methoxy-1,4a-dimethyl-3,4,9,10-tetrahydrophenanthren-2-one
CID 14865676
(1R)-7-methoxy-1-methyl-3,4-dihydro-1H-naphthalen-2-one
CID 86306624
8-methoxy-1,4a-dimethyl-3,4,5,6,11,12-hexahydrochrysen-2-one
CID 626247
CID 164978239
CID 164978239
(1R,4aS,10aS)-6-methoxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene;carbon dioxide
CID 158179701
ethane;(1S)-6-methoxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
CID 142907152
(1S,10S,11S)-4-methoxy-11-methyl-13-azatetracyclo[9.3.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-one
CID 98475276
ethyl (2E)-2-[(8S,9S,13S,14S)-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]acetate
CID 11279675
(2S,4aS)-2-iodo-6-methoxy-1,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthrene
CID 66806738
2-(7-methoxyspiro[3,4-dihydro-2H-naphthalene-1,1'-cyclopentane]-2-yl)acetic acid
CID 115057293
6-methoxy-3,4-dihydro-2H-naphthalen-1-one
CID 14112

Frequently Asked Questions

What is the IUPAC name of lithium;(1S,10aS)-6-methoxy-1,4a-dimethyl-1,3,4,9,10,10a-hexahydrophenanthren-2-one;(1S,10aS)-6-methoxy-1,4a-dimethyl-1,9,10,10a-tetrahydrophenanthren-2-one;(10aR)-6-methoxy-1,1,4a-trimethyl-10,10a-dihydro-9H-phenanthren-2-one;azane;hydride;6-methoxy-1,4a-dimethyl-3,4,9,10-tetrahydrophenanthren-2-one;7-methoxy-3,4-dihydro-2H-naphthalen-1-one;7-methoxy-1-methyl-3,4-dihydro-1H-naphthalen-2-one;pent-1-en-3-one?
The IUPAC name of lithium;(1S,10aS)-6-methoxy-1,4a-dimethyl-1,3,4,9,10,10a-hexahydrophenanthren-2-one;(1S,10aS)-6-methoxy-1,4a-dimethyl-1,9,10,10a-tetrahydrophenanthren-2-one;(10aR)-6-methoxy-1,1,4a-trimethyl-10,10a-dihydro-9H-phenanthren-2-one;azane;hydride;6-methoxy-1,4a-dimethyl-3,4,9,10-tetrahydrophenanthren-2-one;7-methoxy-3,4-dihydro-2H-naphthalen-1-one;7-methoxy-1-methyl-3,4-dihydro-1H-naphthalen-2-one;pent-1-en-3-one (CID 161090223) is lithium;(1S,10aS)-6-methoxy-1,4a-dimethyl-1,3,4,9,10,10a-hexahydrophenanthren-2-one;(1S,10aS)-6-methoxy-1,4a-dimethyl-1,9,10,10a-tetrahydrophenanthren-2-one;(10aR)-6-methoxy-1,1,4a-trimethyl-10,10a-dihydro-9H-phenanthren-2-one;azane;hydride;6-methoxy-1,4a-dimethyl-3,4,9,10-tetrahydrophenanthren-2-one;7-methoxy-3,4-dihydro-2H-naphthalen-1-one;7-methoxy-1-methyl-3,4-dihydro-1H-naphthalen-2-one;pent-1-en-3-one.
What is the SMILES notation for lithium;(1S,10aS)-6-methoxy-1,4a-dimethyl-1,3,4,9,10,10a-hexahydrophenanthren-2-one;(1S,10aS)-6-methoxy-1,4a-dimethyl-1,9,10,10a-tetrahydrophenanthren-2-one;(10aR)-6-methoxy-1,1,4a-trimethyl-10,10a-dihydro-9H-phenanthren-2-one;azane;hydride;6-methoxy-1,4a-dimethyl-3,4,9,10-tetrahydrophenanthren-2-one;7-methoxy-3,4-dihydro-2H-naphthalen-1-one;7-methoxy-1-methyl-3,4-dihydro-1H-naphthalen-2-one;pent-1-en-3-one?
The canonical SMILES for lithium;(1S,10aS)-6-methoxy-1,4a-dimethyl-1,3,4,9,10,10a-hexahydrophenanthren-2-one;(1S,10aS)-6-methoxy-1,4a-dimethyl-1,9,10,10a-tetrahydrophenanthren-2-one;(10aR)-6-methoxy-1,1,4a-trimethyl-10,10a-dihydro-9H-phenanthren-2-one;azane;hydride;6-methoxy-1,4a-dimethyl-3,4,9,10-tetrahydrophenanthren-2-one;7-methoxy-3,4-dihydro-2H-naphthalen-1-one;7-methoxy-1-methyl-3,4-dihydro-1H-naphthalen-2-one;pent-1-en-3-one is C=CC(=O)CC.COc1ccc2c(c1)C(=O)CCC2.COc1ccc2c(c1)C(C)C(=O)CC2.COc1ccc2c(c1)C1(C)C=CC(=O)C(C)(C)[C@@H]1CC2.COc1ccc2c(c1)C1(C)C=CC(=O)[C@@H](C)[C@@H]1CC2.COc1ccc2c(c1)C1(C)CCC(=O)C(C)=C1CC2.COc1ccc2c(c1)C1(C)CCC(=O)[C@@H](C)[C@@H]1CC2.N.[H-].[Li+].
What is the InChIKey of lithium;(1S,10aS)-6-methoxy-1,4a-dimethyl-1,3,4,9,10,10a-hexahydrophenanthren-2-one;(1S,10aS)-6-methoxy-1,4a-dimethyl-1,9,10,10a-tetrahydrophenanthren-2-one;(10aR)-6-methoxy-1,1,4a-trimethyl-10,10a-dihydro-9H-phenanthren-2-one;azane;hydride;6-methoxy-1,4a-dimethyl-3,4,9,10-tetrahydrophenanthren-2-one;7-methoxy-3,4-dihydro-2H-naphthalen-1-one;7-methoxy-1-methyl-3,4-dihydro-1H-naphthalen-2-one;pent-1-en-3-one?
The InChIKey is VCDQAPPQGIXYDC-XAOMZGEUSA-N. The full InChI is InChI=1S/C18H22O2.C17H22O2.2C17H20O2.C12H14O2.C11H12O2.C5H8O.Li.H3N.H/c1-17(2)15-8-6-12-5-7-13(20-4)11-14(12)18(15,3)10-9-16(17)19;3*1-11-14-7-5-12-4-6-13(19-3)10-15(12)17(14,2)9-8-16(11)18;1-8-11-7-10(14-2)5-3-9(11)4-6-12(8)13;1-13-9-6-5-8-3-2-4-11(12)10(8)7-9;1-3-5(6)4-2;;;/h5,7,9-11,15H,6,8H2,1-4H3;4,6,10-11,14H,5,7-9H2,1-3H3;4,6,10H,5,7-9H2,1-3H3;4,6,8-11,14H,5,7H2,1-3H3;3,5,7-8H,4,6H2,1-2H3;5-7H,2-4H2,1H3;3H,1,4H2,2H3;;1H3;/q;;;;;;;+1;;-1/t15-,18?;11-,14-,17?;;11-,14-,17?;;;;;;/m00.0....../s1.
What are the key properties of lithium;(1S,10aS)-6-methoxy-1,4a-dimethyl-1,3,4,9,10,10a-hexahydrophenanthren-2-one;(1S,10aS)-6-methoxy-1,4a-dimethyl-1,9,10,10a-tetrahydrophenanthren-2-one;(10aR)-6-methoxy-1,1,4a-trimethyl-10,10a-dihydro-9H-phenanthren-2-one;azane;hydride;6-methoxy-1,4a-dimethyl-3,4,9,10-tetrahydrophenanthren-2-one;7-methoxy-3,4-dihydro-2H-naphthalen-1-one;7-methoxy-1-methyl-3,4-dihydro-1H-naphthalen-2-one;pent-1-en-3-one?
lithium;(1S,10aS)-6-methoxy-1,4a-dimethyl-1,3,4,9,10,10a-hexahydrophenanthren-2-one;(1S,10aS)-6-methoxy-1,4a-dimethyl-1,9,10,10a-tetrahydrophenanthren-2-one;(10aR)-6-methoxy-1,1,4a-trimethyl-10,10a-dihydro-9H-phenanthren-2-one;azane;hydride;6-methoxy-1,4a-dimethyl-3,4,9,10-tetrahydrophenanthren-2-one;7-methoxy-3,4-dihydro-2H-naphthalen-1-one;7-methoxy-1-methyl-3,4-dihydro-1H-naphthalen-2-one;pent-1-en-3-one has a molecular weight of 1516.98 g/mol, XLogP of 17.02, 8 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;(1S,10aS)-6-methoxy-1,4a-dimethyl-1,3,4,9,10,10a-hexahydrophenanthren-2-one;(1S,10aS)-6-methoxy-1,4a-dimethyl-1,9,10,10a-tetrahydrophenanthren-2-one;(10aR)-6-methoxy-1,1,4a-trimethyl-10,10a-dihydro-9H-phenanthren-2-one;azane;hydride;6-methoxy-1,4a-dimethyl-3,4,9,10-tetrahydrophenanthren-2-one;7-methoxy-3,4-dihydro-2H-naphthalen-1-one;7-methoxy-1-methyl-3,4-dihydro-1H-naphthalen-2-one;pent-1-en-3-one is sourced from PubChem (CID 161090223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).