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

C44H66O5 — CID 118232736

IUPACbis(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,9,10,10a-octahydrophenanthren-1-yl) 3-hydroxyhexanedioate
SMILESCC(C)C1=CCC2C(=C1)CCC1C(C)(OC(=O)CCC(O)CC(=O)OC3(C)CCCC4(C)C5CC=C(C(C)C)C=C5CCC34)CCCC21C
InChIInChI=1S/C44H66O5/c1-28(2)30-11-16-35-32(25-30)13-18-37-41(35,5)21-9-23-43(37,7)48-39(46)20-15-34(45)27-40(47)49-44(8)24-10-22-42(6)36-17-12-31(29(3)4)26-33(36)14-19-38(42)44/h11-12,25-26,28-29,34-38,45H,9-10,13-24,27H2,1-8H3
InChIKeyYZUZOFWFRLJRLK-UHFFFAOYSA-N
MW675.01 g/mol
LogP10.38
Rot. Bonds9

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

bis(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,9,10,10a-octahydrophenanthren-1-yl) 3-hydroxyhexanedioate (PubChem CID 118232736) has the molecular formula C44H66O5 and a molecular weight of 675.01 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) 3-hydroxyhexanedioate.

Molecular Properties

Compound Namebis(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,9,10,10a-octahydrophenanthren-1-yl) 3-hydroxyhexanedioate
PubChem CID118232736
Molecular FormulaC44H66O5
Molecular Weight675.01 g/mol
Exact Mass674.49
IUPAC Namebis(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,9,10,10a-octahydrophenanthren-1-yl) 3-hydroxyhexanedioate
SMILESCC(C)C1=CCC2C(=C1)CCC1C(C)(OC(=O)CCC(O)CC(=O)OC3(C)CCCC4(C)C5CC=C(C(C)C)C=C5CCC34)CCCC21C
InChIInChI=1S/C44H66O5/c1-28(2)30-11-16-35-32(25-30)13-18-37-41(35,5)21-9-23-43(37,7)48-39(46)20-15-34(45)27-40(47)49-44(8)24-10-22-42(6)36-17-12-31(29(3)4)26-33(36)14-19-38(42)44/h11-12,25-26,28-29,34-38,45H,9-10,13-24,27H2,1-8H3
InChIKeyYZUZOFWFRLJRLK-UHFFFAOYSA-N
XLogP10.38
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.01
LogP ≤ 510.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

bis(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,9,10,10a-octahydrophenanthren-1-yl)methanone
CID 122390296
(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
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] (1R,4aR,4bS,10aR)-1,4a-dimethyl-7-propan-2-ylidene-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate
CID 72941944
[(1R,4aR,4bS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,9,10,10a-decahydrophenanthren-1-yl]methanol
CID 21117614
[(1R,4aR,4bS)-1,4a-dimethyl-7-propan-2-ylidene-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-1-yl]methanol
CID 25201577
[(1R,4aR,4bR,7R,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,9,10,10a-decahydrophenanthren-1-yl]methanol
CID 124914171
methyl (1S,4aR,4bS)-1-(dihydroxymethyl)-4a-methyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate
CID 18649185
(4R,4aS,11aR,11bS)-4-(hydroxymethyl)-4,8,11b-trimethyl-2,3,4a,5,6,10a,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-9-one
CID 134838383
(3S,4aS,4bS,8aS)-3,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-one
CID 10978226
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
[(1S,4aS,4bR,7S,10aS)-7-[(1S)-1,2-dihydroxyethyl]-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-1-yl]methyl acetate
CID 12042488

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) 3-hydroxyhexanedioate?
The IUPAC name of bis(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,9,10,10a-octahydrophenanthren-1-yl) 3-hydroxyhexanedioate (CID 118232736) is bis(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,9,10,10a-octahydrophenanthren-1-yl) 3-hydroxyhexanedioate.
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) 3-hydroxyhexanedioate?
The canonical SMILES for bis(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,9,10,10a-octahydrophenanthren-1-yl) 3-hydroxyhexanedioate is CC(C)C1=CCC2C(=C1)CCC1C(C)(OC(=O)CCC(O)CC(=O)OC3(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) 3-hydroxyhexanedioate?
The InChIKey is YZUZOFWFRLJRLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H66O5/c1-28(2)30-11-16-35-32(25-30)13-18-37-41(35,5)21-9-23-43(37,7)48-39(46)20-15-34(45)27-40(47)49-44(8)24-10-22-42(6)36-17-12-31(29(3)4)26-33(36)14-19-38(42)44/h11-12,25-26,28-29,34-38,45H,9-10,13-24,27H2,1-8H3.
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) 3-hydroxyhexanedioate?
bis(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,9,10,10a-octahydrophenanthren-1-yl) 3-hydroxyhexanedioate has a molecular weight of 675.01 g/mol, XLogP of 10.38, 9 rotatable bonds, 1 hydrogen bond donors, and 5 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) 3-hydroxyhexanedioate is sourced from PubChem (CID 118232736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).