2-[[(2S,4R)-4-[(6R,10S,13R,17R)-6-ethyl-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylpentanoyl]amino]acetic acid

C29H45NO5 — CID 90297869

IUPAC2-[[(2S,4R)-4-[(6R,10S,13R,17R)-6-ethyl-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylpentanoyl]amino]acetic acid
SMILESCC[C@H]1C(=O)C2C(CC[C@@]3(C)C2CC[C@@H]3[C@H](C)C[C@H](C)C(=O)NCC(=O)O)[C@@]2(C)CCC(=O)CC12
InChIInChI=1S/C29H45NO5/c1-6-19-23-14-18(31)9-11-29(23,5)22-10-12-28(4)20(7-8-21(28)25(22)26(19)34)16(2)13-17(3)27(35)30-15-24(32)33/h16-17,19-23,25H,6-15H2,1-5H3,(H,30,35)(H,32,33)/t16-,17+,19-,20-,21?,22?,23?,25?,28-,29-/m1/s1
InChIKeySGSPIRJUEQCPOG-DJCZZETPSA-N
MW487.68 g/mol
LogP4.89
Rot. Bonds7

About 2-[[(2S,4R)-4-[(6R,10S,13R,17R)-6-ethyl-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylpentanoyl]amino]acetic acid

2-[[(2S,4R)-4-[(6R,10S,13R,17R)-6-ethyl-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylpentanoyl]amino]acetic acid (PubChem CID 90297869) has the molecular formula C29H45NO5 and a molecular weight of 487.68 g/mol. Its IUPAC name is 2-[[(2S,4R)-4-[(6R,10S,13R,17R)-6-ethyl-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylpentanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2S,4R)-4-[(6R,10S,13R,17R)-6-ethyl-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylpentanoyl]amino]acetic acid
PubChem CID90297869
Molecular FormulaC29H45NO5
Molecular Weight487.68 g/mol
Exact Mass487.33
IUPAC Name2-[[(2S,4R)-4-[(6R,10S,13R,17R)-6-ethyl-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylpentanoyl]amino]acetic acid
SMILESCC[C@H]1C(=O)C2C(CC[C@@]3(C)C2CC[C@@H]3[C@H](C)C[C@H](C)C(=O)NCC(=O)O)[C@@]2(C)CCC(=O)CC12
InChIInChI=1S/C29H45NO5/c1-6-19-23-14-18(31)9-11-29(23,5)22-10-12-28(4)20(7-8-21(28)25(22)26(19)34)16(2)13-17(3)27(35)30-15-24(32)33/h16-17,19-23,25H,6-15H2,1-5H3,(H,30,35)(H,32,33)/t16-,17+,19-,20-,21?,22?,23?,25?,28-,29-/m1/s1
InChIKeySGSPIRJUEQCPOG-DJCZZETPSA-N
XLogP4.89
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.68
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[(2S,4R)-4-[(6R,10S,13R,17R)-6-ethyl-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylpentanoyl]amino]acetic acid with MolForge

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Related Compounds

dimethyl 2-[(2R)-2-[(6R,10S,13R)-6-ethyl-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]propanedioate;dimethyl 2-[(2R)-2-[(6R,7S,10S,13R)-6-ethyl-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propyl]propanedioate
CID 158563888
(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylpentanoic acid
CID 90283904
(3R)-3-[(3R,6R,9S,14S,17R)-6-ethyl-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanoic acid
CID 163478405
(2S,4R)-4-[(3R,6R,10S,13R,17R)-6-ethyl-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-N-(2-methylsulfonylethyl)pentanamide;(2S,4R)-4-[(3R,6R,10S,13R,17R)-6-ethyl-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-N-(2-oxopropyl)pentanamide;(4R)-4-[(3R,6R,10S,13R,17R)-6-ethyl-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-N-(2-oxopropyl)pentanamide;(2S,4R)-4-[(3R,10S,13R,17R)-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-N-(2-oxopropyl)pentanamide;(4R)-4-[(3R,10S,13R,17R)-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-N-(2-oxopropyl)pentanamide;sulfane
CID 161011701
(4R)-4-[(3R,5S,6S,8S,9S,10S,13R,14S,17R)-6-ethyl-10,13-dimethyl-3-(oxan-2-yl)-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxypentanoic acid
CID 141476066
2-[(6R,10S,13R,17R)-6-ethyl-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl acetate
CID 138655064
(3R)-3-[(3R,6R,10S,13R,17R)-3-acetyloxy-6-ethyl-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanoic acid
CID 129125280
(5S,6R,10S,13R,17S)-6-ethyl-17-ethyl-10,13-dimethyl-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-dione;hydroxymethanone;yttrium
CID 162468537
(3R)-3-[(5R,6S,8S,9S,10R,13R,14S,17R)-6-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanoic acid
CID 166677859
(3R,5S,6S,8S,9S,10S,13R,14S,17R)-6-ethyl-3-hydroxy-17-[(2R)-4-hydroxybutan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one
CID 156896884
(3R,6R,10S,13R,17R)-6-ethyl-3-hydroxy-10,13-dimethyl-17-[(2R)-5-oxohexan-2-yl]-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one
CID 90295437
methyl 4-(6-ethyl-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoate
CID 73078162

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,4R)-4-[(6R,10S,13R,17R)-6-ethyl-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylpentanoyl]amino]acetic acid?
The IUPAC name of 2-[[(2S,4R)-4-[(6R,10S,13R,17R)-6-ethyl-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylpentanoyl]amino]acetic acid (CID 90297869) is 2-[[(2S,4R)-4-[(6R,10S,13R,17R)-6-ethyl-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylpentanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(2S,4R)-4-[(6R,10S,13R,17R)-6-ethyl-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylpentanoyl]amino]acetic acid?
The canonical SMILES for 2-[[(2S,4R)-4-[(6R,10S,13R,17R)-6-ethyl-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylpentanoyl]amino]acetic acid is CC[C@H]1C(=O)C2C(CC[C@@]3(C)C2CC[C@@H]3[C@H](C)C[C@H](C)C(=O)NCC(=O)O)[C@@]2(C)CCC(=O)CC12.
What is the InChIKey of 2-[[(2S,4R)-4-[(6R,10S,13R,17R)-6-ethyl-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylpentanoyl]amino]acetic acid?
The InChIKey is SGSPIRJUEQCPOG-DJCZZETPSA-N. The full InChI is InChI=1S/C29H45NO5/c1-6-19-23-14-18(31)9-11-29(23,5)22-10-12-28(4)20(7-8-21(28)25(22)26(19)34)16(2)13-17(3)27(35)30-15-24(32)33/h16-17,19-23,25H,6-15H2,1-5H3,(H,30,35)(H,32,33)/t16-,17+,19-,20-,21?,22?,23?,25?,28-,29-/m1/s1.
What are the key properties of 2-[[(2S,4R)-4-[(6R,10S,13R,17R)-6-ethyl-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylpentanoyl]amino]acetic acid?
2-[[(2S,4R)-4-[(6R,10S,13R,17R)-6-ethyl-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylpentanoyl]amino]acetic acid has a molecular weight of 487.68 g/mol, XLogP of 4.89, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S,4R)-4-[(6R,10S,13R,17R)-6-ethyl-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylpentanoyl]amino]acetic acid is sourced from PubChem (CID 90297869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).