(2R,4R)-1-[4-[[(8R,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid

C28H39NO7 — CID 99569055

IUPAC(2R,4R)-1-[4-[[(8R,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESC[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2OC(=O)CCC(=O)N1C[C@H](O)C[C@@H]1C(=O)O
InChIInChI=1S/C28H39NO7/c1-27-11-9-17(30)13-16(27)3-4-19-20-5-6-23(28(20,2)12-10-21(19)27)36-25(33)8-7-24(32)29-15-18(31)14-22(29)26(34)35/h13,18-23,31H,3-12,14-15H2,1-2H3,(H,34,35)/t18-,19+,20+,21+,22-,23-,27+,28+/m1/s1
InChIKeyPPECFUNMFLWSTN-TZWPAIAXSA-N
MW501.62 g/mol
LogP3.26
Rot. Bonds5

About (2R,4R)-1-[4-[[(8R,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid

(2R,4R)-1-[4-[[(8R,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 99569055) has the molecular formula C28H39NO7 and a molecular weight of 501.62 g/mol. Its IUPAC name is (2R,4R)-1-[4-[[(8R,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4R)-1-[4-[[(8R,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID99569055
Molecular FormulaC28H39NO7
Molecular Weight501.62 g/mol
Exact Mass501.27
IUPAC Name(2R,4R)-1-[4-[[(8R,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESC[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2OC(=O)CCC(=O)N1C[C@H](O)C[C@@H]1C(=O)O
InChIInChI=1S/C28H39NO7/c1-27-11-9-17(30)13-16(27)3-4-19-20-5-6-23(28(20,2)12-10-21(19)27)36-25(33)8-7-24(32)29-15-18(31)14-22(29)26(34)35/h13,18-23,31H,3-12,14-15H2,1-2H3,(H,34,35)/t18-,19+,20+,21+,22-,23-,27+,28+/m1/s1
InChIKeyPPECFUNMFLWSTN-TZWPAIAXSA-N
XLogP3.26
TPSA121.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.62
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R,4R)-1-[4-[[(8R,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

(2R,4R)-1-[4-[[(8S,9R,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 51690126
methyl (2S,4S)-1-[4-[[(8S,9S,10R,13S,14R,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carboxylate
CID 124898746
4-[[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-oxobutanoic acid
CID 11872512
4-[[(8S,9R,10R,13S,14R,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-oxobutanoic acid
CID 7076010
4-[[(8S,9R,10R,13S,14R,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-oxobutanoic acid
CID 124867314
[(8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 13020219
[(8S,9R,10S,13S,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 11869424
[(10S,13S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 16757877
[(8R,9R,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] hexanoate
CID 7099830
2-[[4-[[(8S,9S,10S,13R,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-oxobutanoyl]amino]acetic acid
CID 6575379
[(8S,9R,10R,13R,14R,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] decanoate
CID 124920004
[(8R,10R,13S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] dodecanoate
CID 167130991

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-1-[4-[[(8R,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2R,4R)-1-[4-[[(8R,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid (CID 99569055) is (2R,4R)-1-[4-[[(8R,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R,4R)-1-[4-[[(8R,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R,4R)-1-[4-[[(8R,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid is C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2OC(=O)CCC(=O)N1C[C@H](O)C[C@@H]1C(=O)O.
What is the InChIKey of (2R,4R)-1-[4-[[(8R,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is PPECFUNMFLWSTN-TZWPAIAXSA-N. The full InChI is InChI=1S/C28H39NO7/c1-27-11-9-17(30)13-16(27)3-4-19-20-5-6-23(28(20,2)12-10-21(19)27)36-25(33)8-7-24(32)29-15-18(31)14-22(29)26(34)35/h13,18-23,31H,3-12,14-15H2,1-2H3,(H,34,35)/t18-,19+,20+,21+,22-,23-,27+,28+/m1/s1.
What are the key properties of (2R,4R)-1-[4-[[(8R,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
(2R,4R)-1-[4-[[(8R,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 501.62 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-1-[4-[[(8R,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 99569055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).