(1S,2S,5S,9S,10R,13S)-20-acetyl-5-methyl-20-azapentacyclo[11.4.3.01,13.02,10.05,9]icosane-6,15-dione

C22H31NO3 — CID 139604398

IUPAC(1S,2S,5S,9S,10R,13S)-20-acetyl-5-methyl-20-azapentacyclo[11.4.3.01,13.02,10.05,9]icosane-6,15-dione
SMILESCC(=O)N1CC[C@]23CCC(=O)C[C@]12CC[C@@H]1[C@@H]3CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C22H31NO3/c1-14(24)23-12-11-21-9-5-15(25)13-22(21,23)10-6-16-17-3-4-19(26)20(17,2)8-7-18(16)21/h16-18H,3-13H2,1-2H3/t16-,17-,18-,20-,21-,22-/m0/s1
InChIKeyMPQDCINDHFJLOL-AUHDTZKSSA-N
MW357.49 g/mol
LogP3.52
Rot. Bonds

About (1S,2S,5S,9S,10R,13S)-20-acetyl-5-methyl-20-azapentacyclo[11.4.3.01,13.02,10.05,9]icosane-6,15-dione

(1S,2S,5S,9S,10R,13S)-20-acetyl-5-methyl-20-azapentacyclo[11.4.3.01,13.02,10.05,9]icosane-6,15-dione (PubChem CID 139604398) has the molecular formula C22H31NO3 and a molecular weight of 357.49 g/mol. Its IUPAC name is (1S,2S,5S,9S,10R,13S)-20-acetyl-5-methyl-20-azapentacyclo[11.4.3.01,13.02,10.05,9]icosane-6,15-dione.

Molecular Properties

Compound Name(1S,2S,5S,9S,10R,13S)-20-acetyl-5-methyl-20-azapentacyclo[11.4.3.01,13.02,10.05,9]icosane-6,15-dione
PubChem CID139604398
Molecular FormulaC22H31NO3
Molecular Weight357.49 g/mol
Exact Mass357.23
IUPAC Name(1S,2S,5S,9S,10R,13S)-20-acetyl-5-methyl-20-azapentacyclo[11.4.3.01,13.02,10.05,9]icosane-6,15-dione
SMILESCC(=O)N1CC[C@]23CCC(=O)C[C@]12CC[C@@H]1[C@@H]3CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C22H31NO3/c1-14(24)23-12-11-21-9-5-15(25)13-22(21,23)10-6-16-17-3-4-19(26)20(17,2)8-7-18(16)21/h16-18H,3-13H2,1-2H3/t16-,17-,18-,20-,21-,22-/m0/s1
InChIKeyMPQDCINDHFJLOL-AUHDTZKSSA-N
XLogP3.52
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.49
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S,2S,5S,9S,10R,13S)-20-acetyl-5-methyl-20-azapentacyclo[11.4.3.01,13.02,10.05,9]icosane-6,15-dione with MolForge

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Related Compounds

(1R,2R,5S,9R,10S,13S)-5-methylpentacyclo[11.4.1.01,13.02,10.05,9]octadecane-6,15-dione
CID 124904177
5,10,13-trimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 2748270
(3aS,3bR,9aR,9bS,11aS)-6-acetyl-9a,11a-dimethyl-3,3a,3b,4,5,5a,7,8,9,9b,10,11-dodecahydro-2H-indeno[5,4-f]quinolin-1-one
CID 58356600
(3aS,3bR,5aS,9aR,9bS,11aS)-6-acetyl-9a,11a-dimethyl-3,3a,3b,4,5,5a,7,8,9,9b,10,11-dodecahydro-2H-indeno[5,4-f]quinolin-1-one
CID 58356576
(5S,8S,9R,10S,13S,14R)-10-(hydroxymethyl)-5,13-dimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 124837205
(5S,8R,9S,10S,13S,14S)-10-(hydroxymethyl)-5,13-dimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 99565001
(5S,8S,9S,10R,13R,14R)-10-(hydroxymethyl)-5,13-dimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 11890309
(5R,8R,9S,10R,13S,14S)-5-hydroxy-13-methyl-10-prop-1-ynyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 67924819
(5R,8R,9R,10R,13S,14R)-10,13-dimethyl-3,17-dioxo-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-5-carbonitrile
CID 7076295
(1R,2S,5S,9S,10S,12S,13R)-13-chloro-5-methyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecane-6,15-dione
CID 23281063
[(3R,8R,10S,13S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 154991397
[(3S,5S,8R,9R,10R,13R,14R)-5,10,13-trimethyl-17-oxo-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11867834

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5S,9S,10R,13S)-20-acetyl-5-methyl-20-azapentacyclo[11.4.3.01,13.02,10.05,9]icosane-6,15-dione?
The IUPAC name of (1S,2S,5S,9S,10R,13S)-20-acetyl-5-methyl-20-azapentacyclo[11.4.3.01,13.02,10.05,9]icosane-6,15-dione (CID 139604398) is (1S,2S,5S,9S,10R,13S)-20-acetyl-5-methyl-20-azapentacyclo[11.4.3.01,13.02,10.05,9]icosane-6,15-dione.
What is the SMILES notation for (1S,2S,5S,9S,10R,13S)-20-acetyl-5-methyl-20-azapentacyclo[11.4.3.01,13.02,10.05,9]icosane-6,15-dione?
The canonical SMILES for (1S,2S,5S,9S,10R,13S)-20-acetyl-5-methyl-20-azapentacyclo[11.4.3.01,13.02,10.05,9]icosane-6,15-dione is CC(=O)N1CC[C@]23CCC(=O)C[C@]12CC[C@@H]1[C@@H]3CC[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of (1S,2S,5S,9S,10R,13S)-20-acetyl-5-methyl-20-azapentacyclo[11.4.3.01,13.02,10.05,9]icosane-6,15-dione?
The InChIKey is MPQDCINDHFJLOL-AUHDTZKSSA-N. The full InChI is InChI=1S/C22H31NO3/c1-14(24)23-12-11-21-9-5-15(25)13-22(21,23)10-6-16-17-3-4-19(26)20(17,2)8-7-18(16)21/h16-18H,3-13H2,1-2H3/t16-,17-,18-,20-,21-,22-/m0/s1.
What are the key properties of (1S,2S,5S,9S,10R,13S)-20-acetyl-5-methyl-20-azapentacyclo[11.4.3.01,13.02,10.05,9]icosane-6,15-dione?
(1S,2S,5S,9S,10R,13S)-20-acetyl-5-methyl-20-azapentacyclo[11.4.3.01,13.02,10.05,9]icosane-6,15-dione has a molecular weight of 357.49 g/mol, XLogP of 3.52, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5S,9S,10R,13S)-20-acetyl-5-methyl-20-azapentacyclo[11.4.3.01,13.02,10.05,9]icosane-6,15-dione is sourced from PubChem (CID 139604398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).