[(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] 2-[[2-[[2-(dimethylamino)acetyl]amino]acetyl]amino]acetate

C27H41N3O5 — CID 170749985

IUPAC[(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] 2-[[2-[[2-(dimethylamino)acetyl]amino]acetyl]amino]acetate
SMILESCN(C)CC(=O)NCC(=O)NCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C27H41N3O5/c1-26-11-9-18(31)13-17(26)5-6-19-20-7-8-22(27(20,2)12-10-21(19)26)35-25(34)15-29-23(32)14-28-24(33)16-30(3)4/h13,19-22H,5-12,14-16H2,1-4H3,(H,28,33)(H,29,32)/t19-,20-,21-,22-,26-,27-/m0/s1
InChIKeyPPMGTUCOYIASBT-ZTFSMFBVSA-N
MW487.64 g/mol
LogP2.22
Rot. Bonds7

About [(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] 2-[[2-[[2-(dimethylamino)acetyl]amino]acetyl]amino]acetate

[(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] 2-[[2-[[2-(dimethylamino)acetyl]amino]acetyl]amino]acetate (PubChem CID 170749985) has the molecular formula C27H41N3O5 and a molecular weight of 487.64 g/mol. Its IUPAC name is [(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] 2-[[2-[[2-(dimethylamino)acetyl]amino]acetyl]amino]acetate.

Molecular Properties

Compound Name[(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] 2-[[2-[[2-(dimethylamino)acetyl]amino]acetyl]amino]acetate
PubChem CID170749985
Molecular FormulaC27H41N3O5
Molecular Weight487.64 g/mol
Exact Mass487.30
IUPAC Name[(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] 2-[[2-[[2-(dimethylamino)acetyl]amino]acetyl]amino]acetate
SMILESCN(C)CC(=O)NCC(=O)NCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C27H41N3O5/c1-26-11-9-18(31)13-17(26)5-6-19-20-7-8-22(27(20,2)12-10-21(19)26)35-25(34)15-29-23(32)14-28-24(33)16-30(3)4/h13,19-22H,5-12,14-16H2,1-4H3,(H,28,33)(H,29,32)/t19-,20-,21-,22-,26-,27-/m0/s1
InChIKeyPPMGTUCOYIASBT-ZTFSMFBVSA-N
XLogP2.22
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.64
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(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] 2-[[2-[[2-(dimethylamino)acetyl]amino]acetyl]amino]acetate with MolForge

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Related Compounds

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
[(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,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
1-O-[(10R,13S,17S)-10,13-dimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] 3-O-[(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] propanedioate
CID 170027329
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,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] 3-cyclopentylpropanoate
CID 66930623
[(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] (2S)-2-[[2-(dimethylamino)acetyl]amino]-3-phenylpropanoate
CID 170749993
[(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] 2-cyclopentylacetate
CID 15009203
(10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl) 2-methylpropanoate
CID 14299663

Frequently Asked Questions

What is the IUPAC name of [(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] 2-[[2-[[2-(dimethylamino)acetyl]amino]acetyl]amino]acetate?
The IUPAC name of [(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] 2-[[2-[[2-(dimethylamino)acetyl]amino]acetyl]amino]acetate (CID 170749985) is [(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] 2-[[2-[[2-(dimethylamino)acetyl]amino]acetyl]amino]acetate.
What is the SMILES notation for [(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] 2-[[2-[[2-(dimethylamino)acetyl]amino]acetyl]amino]acetate?
The canonical SMILES for [(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] 2-[[2-[[2-(dimethylamino)acetyl]amino]acetyl]amino]acetate is CN(C)CC(=O)NCC(=O)NCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of [(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] 2-[[2-[[2-(dimethylamino)acetyl]amino]acetyl]amino]acetate?
The InChIKey is PPMGTUCOYIASBT-ZTFSMFBVSA-N. The full InChI is InChI=1S/C27H41N3O5/c1-26-11-9-18(31)13-17(26)5-6-19-20-7-8-22(27(20,2)12-10-21(19)26)35-25(34)15-29-23(32)14-28-24(33)16-30(3)4/h13,19-22H,5-12,14-16H2,1-4H3,(H,28,33)(H,29,32)/t19-,20-,21-,22-,26-,27-/m0/s1.
What are the key properties of [(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] 2-[[2-[[2-(dimethylamino)acetyl]amino]acetyl]amino]acetate?
[(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] 2-[[2-[[2-(dimethylamino)acetyl]amino]acetyl]amino]acetate has a molecular weight of 487.64 g/mol, XLogP of 2.22, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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] 2-[[2-[[2-(dimethylamino)acetyl]amino]acetyl]amino]acetate is sourced from PubChem (CID 170749985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).