1-O-(3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) 4-O-(7,11,13-trimethyl-3-methylidene-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) butanedioate

C43H58O5 — CID 170027353

IUPAC1-O-(3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) 4-O-(7,11,13-trimethyl-3-methylidene-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) butanedioate
SMILESC=C1C=C2CC(C)C3C(C(C)CC4(C)C(OC(=O)CCC(=O)OC5CCC6C7CCc8cc(O)ccc8C7CCC56C)CCC34)C2CC1
InChIInChI=1S/C43H58O5/c1-24-6-9-31-28(20-24)21-25(2)41-35-13-15-37(43(35,5)23-26(3)40(31)41)48-39(46)17-16-38(45)47-36-14-12-34-33-10-7-27-22-29(44)8-11-30(27)32(33)18-19-42(34,36)4/h8,11,20,22,25-26,31-37,40-41,44H,1,6-7,9-10,12-19,21,23H2,2-5H3
InChIKeyPWGZXKMCBWUHGK-UHFFFAOYSA-N
MW654.93 g/mol
LogP9.47
Rot. Bonds5

About 1-O-(3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) 4-O-(7,11,13-trimethyl-3-methylidene-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) butanedioate

1-O-(3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) 4-O-(7,11,13-trimethyl-3-methylidene-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) butanedioate (PubChem CID 170027353) has the molecular formula C43H58O5 and a molecular weight of 654.93 g/mol. Its IUPAC name is 1-O-(3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) 4-O-(7,11,13-trimethyl-3-methylidene-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) butanedioate.

Molecular Properties

Compound Name1-O-(3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) 4-O-(7,11,13-trimethyl-3-methylidene-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) butanedioate
PubChem CID170027353
Molecular FormulaC43H58O5
Molecular Weight654.93 g/mol
Exact Mass654.43
IUPAC Name1-O-(3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) 4-O-(7,11,13-trimethyl-3-methylidene-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) butanedioate
SMILESC=C1C=C2CC(C)C3C(C(C)CC4(C)C(OC(=O)CCC(=O)OC5CCC6C7CCc8cc(O)ccc8C7CCC56C)CCC34)C2CC1
InChIInChI=1S/C43H58O5/c1-24-6-9-31-28(20-24)21-25(2)41-35-13-15-37(43(35,5)23-26(3)40(31)41)48-39(46)17-16-38(45)47-36-14-12-34-33-10-7-27-22-29(44)8-11-30(27)32(33)18-19-42(34,36)4/h8,11,20,22,25-26,31-37,40-41,44H,1,6-7,9-10,12-19,21,23H2,2-5H3
InChIKeyPWGZXKMCBWUHGK-UHFFFAOYSA-N
XLogP9.47
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.93
LogP ≤ 59.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-O-(3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) 4-O-(7,11,13-trimethyl-3-methylidene-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) butanedioate with MolForge

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Related Compounds

4-[[(8S,9S,13S,14S,17R)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-oxobutanoic acid
CID 124868010
[(8S,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] pentanoate
CID 7060996
[(8R,9S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 3-cyclopentylpropanoate
CID 130324494
[(8S,9R,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] octadecanoate
CID 163007926
(3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) 3-phenylpropanoate
CID 4079593
[(8S,9R,13S,14R,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 3-phenylpropanoate
CID 3246103
(3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) 2,2-dimethylpropanoate
CID 85170411
[(8R,9S,13S,14S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] cyclohexanecarboxylate
CID 71431740
bis(7,11,13-trimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) heptanedioate
CID 168849709
[(13S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 2-[(4-methylbenzoyl)amino]acetate
CID 144774212
(3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) 2-(4-sulfamoylphenoxy)acetate
CID 123691663
[(8R,9S,13S,14S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] undec-3-enoate
CID 154095482

Frequently Asked Questions

What is the IUPAC name of 1-O-(3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) 4-O-(7,11,13-trimethyl-3-methylidene-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) butanedioate?
The IUPAC name of 1-O-(3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) 4-O-(7,11,13-trimethyl-3-methylidene-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) butanedioate (CID 170027353) is 1-O-(3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) 4-O-(7,11,13-trimethyl-3-methylidene-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) butanedioate.
What is the SMILES notation for 1-O-(3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) 4-O-(7,11,13-trimethyl-3-methylidene-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) butanedioate?
The canonical SMILES for 1-O-(3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) 4-O-(7,11,13-trimethyl-3-methylidene-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) butanedioate is C=C1C=C2CC(C)C3C(C(C)CC4(C)C(OC(=O)CCC(=O)OC5CCC6C7CCc8cc(O)ccc8C7CCC56C)CCC34)C2CC1.
What is the InChIKey of 1-O-(3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) 4-O-(7,11,13-trimethyl-3-methylidene-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) butanedioate?
The InChIKey is PWGZXKMCBWUHGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H58O5/c1-24-6-9-31-28(20-24)21-25(2)41-35-13-15-37(43(35,5)23-26(3)40(31)41)48-39(46)17-16-38(45)47-36-14-12-34-33-10-7-27-22-29(44)8-11-30(27)32(33)18-19-42(34,36)4/h8,11,20,22,25-26,31-37,40-41,44H,1,6-7,9-10,12-19,21,23H2,2-5H3.
What are the key properties of 1-O-(3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) 4-O-(7,11,13-trimethyl-3-methylidene-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) butanedioate?
1-O-(3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) 4-O-(7,11,13-trimethyl-3-methylidene-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) butanedioate has a molecular weight of 654.93 g/mol, XLogP of 9.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) 4-O-(7,11,13-trimethyl-3-methylidene-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) butanedioate is sourced from PubChem (CID 170027353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).