bis(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,9,10,10a-octahydrophenanthren-1-yl)methanone

C39H58O — CID 122390296

IUPACbis(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,9,10,10a-octahydrophenanthren-1-yl)methanone
SMILESCC(C)C1=CCC2C(=C1)CCC1C(C)(C(=O)C3(C)CCCC4(C)C5CC=C(C(C)C)C=C5CCC34)CCCC21C
InChIInChI=1S/C39H58O/c1-25(2)27-11-15-31-29(23-27)13-17-33-36(31,5)19-9-21-38(33,7)35(40)39(8)22-10-20-37(6)32-16-12-28(26(3)4)24-30(32)14-18-34(37)39/h11-12,23-26,31-34H,9-10,13-22H2,1-8H3
InChIKeyMDFKLQZQARCNGM-UHFFFAOYSA-N
MW542.89 g/mol
LogP10.83
Rot. Bonds4

About bis(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,9,10,10a-octahydrophenanthren-1-yl)methanone

bis(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,9,10,10a-octahydrophenanthren-1-yl)methanone (PubChem CID 122390296) has the molecular formula C39H58O and a molecular weight of 542.89 g/mol. Its IUPAC name is bis(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,9,10,10a-octahydrophenanthren-1-yl)methanone.

Molecular Properties

Compound Namebis(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,9,10,10a-octahydrophenanthren-1-yl)methanone
PubChem CID122390296
Molecular FormulaC39H58O
Molecular Weight542.89 g/mol
Exact Mass542.45
IUPAC Namebis(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,9,10,10a-octahydrophenanthren-1-yl)methanone
SMILESCC(C)C1=CCC2C(=C1)CCC1C(C)(C(=O)C3(C)CCCC4(C)C5CC=C(C(C)C)C=C5CCC34)CCCC21C
InChIInChI=1S/C39H58O/c1-25(2)27-11-15-31-29(23-27)13-17-33-36(31,5)19-9-21-38(33,7)35(40)39(8)22-10-20-37(6)32-16-12-28(26(3)4)24-30(32)14-18-34(37)39/h11-12,23-26,31-34H,9-10,13-22H2,1-8H3
InChIKeyMDFKLQZQARCNGM-UHFFFAOYSA-N
XLogP10.83
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.89
LogP ≤ 510.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,9,10,10a-octahydrophenanthrene-1-carboxylate
CID 7076993
(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,9,10,10a-octahydrophenanthren-1-yl)methanamine
CID 4266264
bis(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,9,10,10a-octahydrophenanthren-1-yl) 3-hydroxyhexanedioate
CID 118232736
1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid;1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,9,10,10a-octahydrophenanthrene-1-carboxylic acid;1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid;1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,9,10,10a-octahydrophenanthrene-1-carboxylic acid;1,4a-dimethyl-7-propan-2-ylidene-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid
CID 159535267
(1R,4aR,4bR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid
CID 118395392
(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate
CID 25099
sodium (1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate
CID 23678979
(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate;barium(2+)
CID 21118173
(1R,4aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate;manganese
CID 11394172
methyl (1S,4aS,4bS,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate
CID 26079670
(1S,4aS,4bR,7R,10aR)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid
CID 6553337
(1R,4aR,4bS,7R,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,10,10a-decahydrophenanthrene-1-carboxylic acid
CID 94855962

Frequently Asked Questions

What is the IUPAC name of bis(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,9,10,10a-octahydrophenanthren-1-yl)methanone?
The IUPAC name of bis(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,9,10,10a-octahydrophenanthren-1-yl)methanone (CID 122390296) is bis(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,9,10,10a-octahydrophenanthren-1-yl)methanone.
What is the SMILES notation for bis(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,9,10,10a-octahydrophenanthren-1-yl)methanone?
The canonical SMILES for bis(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,9,10,10a-octahydrophenanthren-1-yl)methanone is CC(C)C1=CCC2C(=C1)CCC1C(C)(C(=O)C3(C)CCCC4(C)C5CC=C(C(C)C)C=C5CCC34)CCCC21C.
What is the InChIKey of bis(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,9,10,10a-octahydrophenanthren-1-yl)methanone?
The InChIKey is MDFKLQZQARCNGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H58O/c1-25(2)27-11-15-31-29(23-27)13-17-33-36(31,5)19-9-21-38(33,7)35(40)39(8)22-10-20-37(6)32-16-12-28(26(3)4)24-30(32)14-18-34(37)39/h11-12,23-26,31-34H,9-10,13-22H2,1-8H3.
What are the key properties of bis(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,9,10,10a-octahydrophenanthren-1-yl)methanone?
bis(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,9,10,10a-octahydrophenanthren-1-yl)methanone has a molecular weight of 542.89 g/mol, XLogP of 10.83, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,9,10,10a-octahydrophenanthren-1-yl)methanone is sourced from PubChem (CID 122390296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).