(1S,11S,15R,16S)-5-(dimethylamino)-11-methylhexacyclo[14.7.1.01,19.03,8.09,24.011,15]tetracosa-3(8),4,6,19-tetraene-12,21-dione

C27H33NO2 — CID 67788008

IUPAC(1S,11S,15R,16S)-5-(dimethylamino)-11-methylhexacyclo[14.7.1.01,19.03,8.09,24.011,15]tetracosa-3(8),4,6,19-tetraene-12,21-dione
SMILESCN(C)c1ccc2c(c1)C[C@]13CCC(=O)C=C1CCC1C3C2C[C@]2(C)C(=O)CC[C@H]12
InChIInChI=1S/C27H33NO2/c1-26-15-22-20-7-5-18(28(2)3)12-16(20)14-27-11-10-19(29)13-17(27)4-6-21(25(22)27)23(26)8-9-24(26)30/h5,7,12-13,21-23,25H,4,6,8-11,14-15H2,1-3H3/t21?,22?,23-,25?,26+,27-/m1/s1
InChIKeyKOIBEIHRAWIIKL-NVHGYDPISA-N
MW403.57 g/mol
LogP5.08
Rot. Bonds1

About (1S,11S,15R,16S)-5-(dimethylamino)-11-methylhexacyclo[14.7.1.01,19.03,8.09,24.011,15]tetracosa-3(8),4,6,19-tetraene-12,21-dione

(1S,11S,15R,16S)-5-(dimethylamino)-11-methylhexacyclo[14.7.1.01,19.03,8.09,24.011,15]tetracosa-3(8),4,6,19-tetraene-12,21-dione (PubChem CID 67788008) has the molecular formula C27H33NO2 and a molecular weight of 403.57 g/mol. Its IUPAC name is (1S,11S,15R,16S)-5-(dimethylamino)-11-methylhexacyclo[14.7.1.01,19.03,8.09,24.011,15]tetracosa-3(8),4,6,19-tetraene-12,21-dione.

Molecular Properties

Compound Name(1S,11S,15R,16S)-5-(dimethylamino)-11-methylhexacyclo[14.7.1.01,19.03,8.09,24.011,15]tetracosa-3(8),4,6,19-tetraene-12,21-dione
PubChem CID67788008
Molecular FormulaC27H33NO2
Molecular Weight403.57 g/mol
Exact Mass403.25
IUPAC Name(1S,11S,15R,16S)-5-(dimethylamino)-11-methylhexacyclo[14.7.1.01,19.03,8.09,24.011,15]tetracosa-3(8),4,6,19-tetraene-12,21-dione
SMILESCN(C)c1ccc2c(c1)C[C@]13CCC(=O)C=C1CCC1C3C2C[C@]2(C)C(=O)CC[C@H]12
InChIInChI=1S/C27H33NO2/c1-26-15-22-20-7-5-18(28(2)3)12-16(20)14-27-11-10-19(29)13-17(27)4-6-21(25(22)27)23(26)8-9-24(26)30/h5,7,12-13,21-23,25H,4,6,8-11,14-15H2,1-3H3/t21?,22?,23-,25?,26+,27-/m1/s1
InChIKeyKOIBEIHRAWIIKL-NVHGYDPISA-N
XLogP5.08
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.57
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze (1S,11S,15R,16S)-5-(dimethylamino)-11-methylhexacyclo[14.7.1.01,19.03,8.09,24.011,15]tetracosa-3(8),4,6,19-tetraene-12,21-dione with MolForge

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Related Compounds

(1S,9S,11S,12S,15S,16S,24R)-5-(dimethylamino)-12-hydroxy-12-(methoxymethyl)-11-methylhexacyclo[14.7.1.01,19.03,8.09,24.011,15]tetracosa-3(8),4,6,19-tetraen-21-one
CID 67783915
(1S,9S,11S,12R,15S,16S,24R)-5-(dimethylamino)-12-hydroxy-12-(3-hydroxypropyl)-11-methylhexacyclo[14.7.1.01,19.03,8.09,24.011,15]tetracosa-3(8),4,6,19-tetraen-21-one
CID 67783856
(1S,11S,12S,15S,16S)-12-hydroxy-11-methylhexacyclo[14.7.1.01,19.03,8.09,24.011,15]tetracosa-3,5,7,19-tetraen-21-one
CID 67783844
(8S,9R,10S,11S,13S,14S)-11-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 141178466
(8S,10R,13S)-11-(4-methoxyphenyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 145342869
(8S,10S,13R)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 144685562
(8R,9S,13S,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 12502771
(8R,9S,10R,13S,14R)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11,17-trione
CID 721865
11-[4-(dimethylamino)phenyl]-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;ethynylcyclopropane
CID 145342837
(1S,9S,11S,12S,15S,16S,24R)-5-(dimethylamino)-12-hydroxy-12-(methoxymethyl)-11-methyl-2-thiahexacyclo[14.7.1.01,19.03,8.09,24.011,15]tetracosa-3(8),4,6,19-tetraen-21-one
CID 14536882
(1S,9S,11S,12S,15S,16S)-5-(dimethylamino)-12-hydroxy-11-methyl-12-prop-1-ynyl-2-thiahexacyclo[14.7.1.01,19.03,8.09,24.011,15]tetracosa-3(8),4,6,19-tetraen-21-one
CID 67901625
(1'S,11'S,15'S,16'S,19'R)-19'-hydroxy-5,5,11'-trimethyl-5'-propan-2-ylspiro[1,3-dioxane-2,21'-hexacyclo[14.7.1.01,19.03,8.09,24.011,15]tetracosa-3(8),4,6-triene]-12'-one
CID 67783730

Frequently Asked Questions

What is the IUPAC name of (1S,11S,15R,16S)-5-(dimethylamino)-11-methylhexacyclo[14.7.1.01,19.03,8.09,24.011,15]tetracosa-3(8),4,6,19-tetraene-12,21-dione?
The IUPAC name of (1S,11S,15R,16S)-5-(dimethylamino)-11-methylhexacyclo[14.7.1.01,19.03,8.09,24.011,15]tetracosa-3(8),4,6,19-tetraene-12,21-dione (CID 67788008) is (1S,11S,15R,16S)-5-(dimethylamino)-11-methylhexacyclo[14.7.1.01,19.03,8.09,24.011,15]tetracosa-3(8),4,6,19-tetraene-12,21-dione.
What is the SMILES notation for (1S,11S,15R,16S)-5-(dimethylamino)-11-methylhexacyclo[14.7.1.01,19.03,8.09,24.011,15]tetracosa-3(8),4,6,19-tetraene-12,21-dione?
The canonical SMILES for (1S,11S,15R,16S)-5-(dimethylamino)-11-methylhexacyclo[14.7.1.01,19.03,8.09,24.011,15]tetracosa-3(8),4,6,19-tetraene-12,21-dione is CN(C)c1ccc2c(c1)C[C@]13CCC(=O)C=C1CCC1C3C2C[C@]2(C)C(=O)CC[C@H]12.
What is the InChIKey of (1S,11S,15R,16S)-5-(dimethylamino)-11-methylhexacyclo[14.7.1.01,19.03,8.09,24.011,15]tetracosa-3(8),4,6,19-tetraene-12,21-dione?
The InChIKey is KOIBEIHRAWIIKL-NVHGYDPISA-N. The full InChI is InChI=1S/C27H33NO2/c1-26-15-22-20-7-5-18(28(2)3)12-16(20)14-27-11-10-19(29)13-17(27)4-6-21(25(22)27)23(26)8-9-24(26)30/h5,7,12-13,21-23,25H,4,6,8-11,14-15H2,1-3H3/t21?,22?,23-,25?,26+,27-/m1/s1.
What are the key properties of (1S,11S,15R,16S)-5-(dimethylamino)-11-methylhexacyclo[14.7.1.01,19.03,8.09,24.011,15]tetracosa-3(8),4,6,19-tetraene-12,21-dione?
(1S,11S,15R,16S)-5-(dimethylamino)-11-methylhexacyclo[14.7.1.01,19.03,8.09,24.011,15]tetracosa-3(8),4,6,19-tetraene-12,21-dione has a molecular weight of 403.57 g/mol, XLogP of 5.08, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11S,15R,16S)-5-(dimethylamino)-11-methylhexacyclo[14.7.1.01,19.03,8.09,24.011,15]tetracosa-3(8),4,6,19-tetraene-12,21-dione is sourced from PubChem (CID 67788008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).