1-[(3S,8R,9S,10R,13S,14S,17S)-3-hydroxy-17-isocyano-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone

C22H31NO2 — CID 10712291

IUPAC1-[(3S,8R,9S,10R,13S,14S,17S)-3-hydroxy-17-isocyano-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
SMILES[C-]#[N+][C@@]1(C(C)=O)CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C22H31NO2/c1-14(24)22(23-4)12-9-19-17-6-5-15-13-16(25)7-10-20(15,2)18(17)8-11-21(19,22)3/h5,16-19,25H,6-13H2,1-3H3/t16-,17+,18-,19-,20-,21-,22+/m0/s1
InChIKeyPGTBMHPZLKBIAU-QYLGYJGISA-N
MW341.50 g/mol
LogP4.56
Rot. Bonds1

About 1-[(3S,8R,9S,10R,13S,14S,17S)-3-hydroxy-17-isocyano-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone

1-[(3S,8R,9S,10R,13S,14S,17S)-3-hydroxy-17-isocyano-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone (PubChem CID 10712291) has the molecular formula C22H31NO2 and a molecular weight of 341.50 g/mol. Its IUPAC name is 1-[(3S,8R,9S,10R,13S,14S,17S)-3-hydroxy-17-isocyano-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone.

Molecular Properties

Compound Name1-[(3S,8R,9S,10R,13S,14S,17S)-3-hydroxy-17-isocyano-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
PubChem CID10712291
Molecular FormulaC22H31NO2
Molecular Weight341.50 g/mol
Exact Mass341.24
IUPAC Name1-[(3S,8R,9S,10R,13S,14S,17S)-3-hydroxy-17-isocyano-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
SMILES[C-]#[N+][C@@]1(C(C)=O)CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C22H31NO2/c1-14(24)22(23-4)12-9-19-17-6-5-15-13-16(25)7-10-20(15,2)18(17)8-11-21(19,22)3/h5,16-19,25H,6-13H2,1-3H3/t16-,17+,18-,19-,20-,21-,22+/m0/s1
InChIKeyPGTBMHPZLKBIAU-QYLGYJGISA-N
XLogP4.56
TPSA41.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.50
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-[(3S,8R,9S,10R,13S,14S,17S)-3-hydroxy-17-isocyano-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone with MolForge

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Related Compounds

1-[(3S,8R,9S,10R,13S,14S,17R)-17-bromo-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 71456230
1-[(1S,2R,4S,6R,7R,10R,11R,14S)-14-hydroxy-7,11-dimethyl-5-azapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-6-yl]ethanone
CID 129448208
1-[(1S,2R,4R,6S,7S,10R,11R,14S)-14-hydroxy-7,11-dimethyl-5-azapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-6-yl]ethanone
CID 11890790
1-[(1S,2R,4R,6R,7R,10R,11R,14S)-14-hydroxy-7,11-dimethyl-5-azapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-6-yl]ethanone
CID 129448207
1-[(1S,2R,4R,6S,7S,10S,11R,14S)-14-hydroxy-7,11-dimethyl-5-azapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-6-yl]ethanone
CID 11890794
1-[(16S,17R)-3-hydroxy-10,13-dimethyl-16,17-bis(sulfanyl)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 23271980
1-[(1R,4aS,4bR,8S,10aR,10bS,12aS)-1,8-dihydroxy-10a,12a-dimethyl-3,4,4a,4b,5,7,8,9,10,10b,11,12-dodecahydro-2H-chrysen-1-yl]ethanone
CID 71405190
1-[(3S,8S,10R,13S)-3-hydroxy-17-methoxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 129162590
1-[(3S,8R,9S,10R,13S,14S,17R)-17-hydroperoxy-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone;iron
CID 154714232
[(3R,8R,9R,10R,13R,14R,17R)-17-acetyl-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 125034636
1-[(3R,8R,9S,10R,13S,14S,16R,17S)-3,17-dihydroxy-10,13,16-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 99568425
1-[(3R,8R,9S,10R,13S,14S,16S,17S)-3,17-dihydroxy-10,13,16-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 99568427

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,8R,9S,10R,13S,14S,17S)-3-hydroxy-17-isocyano-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone?
The IUPAC name of 1-[(3S,8R,9S,10R,13S,14S,17S)-3-hydroxy-17-isocyano-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone (CID 10712291) is 1-[(3S,8R,9S,10R,13S,14S,17S)-3-hydroxy-17-isocyano-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone.
What is the SMILES notation for 1-[(3S,8R,9S,10R,13S,14S,17S)-3-hydroxy-17-isocyano-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone?
The canonical SMILES for 1-[(3S,8R,9S,10R,13S,14S,17S)-3-hydroxy-17-isocyano-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone is [C-]#[N+][C@@]1(C(C)=O)CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C.
What is the InChIKey of 1-[(3S,8R,9S,10R,13S,14S,17S)-3-hydroxy-17-isocyano-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone?
The InChIKey is PGTBMHPZLKBIAU-QYLGYJGISA-N. The full InChI is InChI=1S/C22H31NO2/c1-14(24)22(23-4)12-9-19-17-6-5-15-13-16(25)7-10-20(15,2)18(17)8-11-21(19,22)3/h5,16-19,25H,6-13H2,1-3H3/t16-,17+,18-,19-,20-,21-,22+/m0/s1.
What are the key properties of 1-[(3S,8R,9S,10R,13S,14S,17S)-3-hydroxy-17-isocyano-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone?
1-[(3S,8R,9S,10R,13S,14S,17S)-3-hydroxy-17-isocyano-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone has a molecular weight of 341.50 g/mol, XLogP of 4.56, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,8R,9S,10R,13S,14S,17S)-3-hydroxy-17-isocyano-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone is sourced from PubChem (CID 10712291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).