(1S,2S,5S,9R,12S,13R,16R,18R)-16-hydroxy-6,13,18-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-6-en-11-one

C22H33NO2 — CID 99575992

IUPAC(1S,2S,5S,9R,12S,13R,16R,18R)-16-hydroxy-6,13,18-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-6-en-11-one
SMILESCC1=NC[C@]23CC(=O)[C@H]4[C@@H](CC[C@]5(C)C[C@H](O)CC[C@]45C)[C@@H]2CC[C@H]13
InChIInChI=1S/C22H33NO2/c1-13-16-4-5-17-15-7-8-20(2)10-14(24)6-9-21(20,3)19(15)18(25)11-22(16,17)12-23-13/h14-17,19,24H,4-12H2,1-3H3/t14-,15+,16-,17+,19-,20-,21-,22+/m1/s1
InChIKeyVHGQZHONFLYAGQ-UDHQNBHYSA-N
MW343.51 g/mol
LogP4.03
Rot. Bonds

About (1S,2S,5S,9R,12S,13R,16R,18R)-16-hydroxy-6,13,18-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-6-en-11-one

(1S,2S,5S,9R,12S,13R,16R,18R)-16-hydroxy-6,13,18-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-6-en-11-one (PubChem CID 99575992) has the molecular formula C22H33NO2 and a molecular weight of 343.51 g/mol. Its IUPAC name is (1S,2S,5S,9R,12S,13R,16R,18R)-16-hydroxy-6,13,18-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-6-en-11-one.

Molecular Properties

Compound Name(1S,2S,5S,9R,12S,13R,16R,18R)-16-hydroxy-6,13,18-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-6-en-11-one
PubChem CID99575992
Molecular FormulaC22H33NO2
Molecular Weight343.51 g/mol
Exact Mass343.25
IUPAC Name(1S,2S,5S,9R,12S,13R,16R,18R)-16-hydroxy-6,13,18-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-6-en-11-one
SMILESCC1=NC[C@]23CC(=O)[C@H]4[C@@H](CC[C@]5(C)C[C@H](O)CC[C@]45C)[C@@H]2CC[C@H]13
InChIInChI=1S/C22H33NO2/c1-13-16-4-5-17-15-7-8-20(2)10-14(24)6-9-21(20,3)19(15)18(25)11-22(16,17)12-23-13/h14-17,19,24H,4-12H2,1-3H3/t14-,15+,16-,17+,19-,20-,21-,22+/m1/s1
InChIKeyVHGQZHONFLYAGQ-UDHQNBHYSA-N
XLogP4.03
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.51
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,2S,5S,9R,12S,13R,16R,18R)-16-hydroxy-6,13,18-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-6-en-11-one with MolForge

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Related Compounds

[2-[(3R,5S,10R,13S,17S)-3-hydroxy-5,10,13-trimethyl-11-oxo-2,3,4,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 166842939
17-(2-bromoacetyl)-3,17-dihydroxy-5,10,13-trimethyl-1,2,3,4,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-11-one
CID 3754972
(3R,5S)-5,10,13,17,17-pentamethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 171068696
[(3R,5S,8R,9R,10R,13S,14S)-5,10,13-trimethyl-11,17-dioxo-1,2,3,4,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 124897281
(3S,10S,13S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one
CID 176996177
(1R,2S,5S,9R,12S,13S,18S)-6,13-dimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-6-en-16-one
CID 163383722
methyl (3S,5S,8S,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylate
CID 86733144
3-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one
CID 11272
(3R,5R,8S,9S,10S,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one
CID 22294396
(3R,5R,8R,9R,10S,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one
CID 124909931
(3R,5R,8S,9R,10S,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one
CID 58857085
(3S,5S,8R,9S,10R,13S,14S,17R)-17-[(1R)-1-hydroxyethyl]-5,10,13-trimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 99566382

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5S,9R,12S,13R,16R,18R)-16-hydroxy-6,13,18-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-6-en-11-one?
The IUPAC name of (1S,2S,5S,9R,12S,13R,16R,18R)-16-hydroxy-6,13,18-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-6-en-11-one (CID 99575992) is (1S,2S,5S,9R,12S,13R,16R,18R)-16-hydroxy-6,13,18-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-6-en-11-one.
What is the SMILES notation for (1S,2S,5S,9R,12S,13R,16R,18R)-16-hydroxy-6,13,18-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-6-en-11-one?
The canonical SMILES for (1S,2S,5S,9R,12S,13R,16R,18R)-16-hydroxy-6,13,18-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-6-en-11-one is CC1=NC[C@]23CC(=O)[C@H]4[C@@H](CC[C@]5(C)C[C@H](O)CC[C@]45C)[C@@H]2CC[C@H]13.
What is the InChIKey of (1S,2S,5S,9R,12S,13R,16R,18R)-16-hydroxy-6,13,18-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-6-en-11-one?
The InChIKey is VHGQZHONFLYAGQ-UDHQNBHYSA-N. The full InChI is InChI=1S/C22H33NO2/c1-13-16-4-5-17-15-7-8-20(2)10-14(24)6-9-21(20,3)19(15)18(25)11-22(16,17)12-23-13/h14-17,19,24H,4-12H2,1-3H3/t14-,15+,16-,17+,19-,20-,21-,22+/m1/s1.
What are the key properties of (1S,2S,5S,9R,12S,13R,16R,18R)-16-hydroxy-6,13,18-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-6-en-11-one?
(1S,2S,5S,9R,12S,13R,16R,18R)-16-hydroxy-6,13,18-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-6-en-11-one has a molecular weight of 343.51 g/mol, XLogP of 4.03, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5S,9R,12S,13R,16R,18R)-16-hydroxy-6,13,18-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-6-en-11-one is sourced from PubChem (CID 99575992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).