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

C29H41NO7 — CID 124898746

IUPACmethyl (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
SMILESCOC(=O)[C@@H]1C[C@H](O)CN1C(=O)CCC(=O)O[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C29H41NO7/c1-28-12-10-18(31)14-17(28)4-5-20-21-6-7-24(29(21,2)13-11-22(20)28)37-26(34)9-8-25(33)30-16-19(32)15-23(30)27(35)36-3/h14,19-24,32H,4-13,15-16H2,1-3H3/t19-,20+,21+,22-,23-,24+,28-,29-/m0/s1
InChIKeyIZJKGRBRKWWWLE-BKCFGIALSA-N
MW515.65 g/mol
LogP3.35
Rot. Bonds5

About 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

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 (PubChem CID 124898746) has the molecular formula C29H41NO7 and a molecular weight of 515.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID124898746
Molecular FormulaC29H41NO7
Molecular Weight515.65 g/mol
Exact Mass515.29
IUPAC Namemethyl (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
SMILESCOC(=O)[C@@H]1C[C@H](O)CN1C(=O)CCC(=O)O[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C29H41NO7/c1-28-12-10-18(31)14-17(28)4-5-20-21-6-7-24(29(21,2)13-11-22(20)28)37-26(34)9-8-25(33)30-16-19(32)15-23(30)27(35)36-3/h14,19-24,32H,4-13,15-16H2,1-3H3/t19-,20+,21+,22-,23-,24+,28-,29-/m0/s1
InChIKeyIZJKGRBRKWWWLE-BKCFGIALSA-N
XLogP3.35
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.65
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2S,4S)-1-[4-[[(8R,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-oxobutanoyl]-4-hydroxypyrrolidine-2-carboxylate
CID 25425204
(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
(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
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
[(8R,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] cyclopropanecarboxylate
CID 174470610

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@@H]1C[C@H](O)CN1C(=O)CCC(=O)O[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C.
What is the InChIKey of 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?
The InChIKey is IZJKGRBRKWWWLE-BKCFGIALSA-N. The full InChI is InChI=1S/C29H41NO7/c1-28-12-10-18(31)14-17(28)4-5-20-21-6-7-24(29(21,2)13-11-22(20)28)37-26(34)9-8-25(33)30-16-19(32)15-23(30)27(35)36-3/h14,19-24,32H,4-13,15-16H2,1-3H3/t19-,20+,21+,22-,23-,24+,28-,29-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 515.65 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 124898746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).