(E)-N-[(1R,2S,4R,6R,7S,10S,11R,16R)-7,11-dimethyl-6-[(1S)-1-(methylamino)ethyl]-15-oxo-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-13-en-14-yl]-2-methylbut-2-enamide

C27H40N2O3 — CID 11004704

IUPAC(E)-N-[(1R,2S,4R,6R,7S,10S,11R,16R)-7,11-dimethyl-6-[(1S)-1-(methylamino)ethyl]-15-oxo-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-13-en-14-yl]-2-methylbut-2-enamide
SMILESC/C=C(\C)C(=O)NC1=CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3C[C@H]3O[C@]32[C@H](C)NC)C1=O
InChIInChI=1S/C27H40N2O3/c1-7-15(2)24(31)29-21-11-12-25(4)18-10-13-26(5)20(17(18)8-9-19(25)23(21)30)14-22-27(26,32-22)16(3)28-6/h7,11,16-20,22,28H,8-10,12-14H2,1-6H3,(H,29,31)/b15-7+/t16-,17+,18-,19-,20-,22+,25+,26-,27+/m0/s1
InChIKeyLVAFERHGCLNOLQ-RPOKZLQZSA-N
MW440.63 g/mol
LogP4.14
Rot. Bonds4

About (E)-N-[(1R,2S,4R,6R,7S,10S,11R,16R)-7,11-dimethyl-6-[(1S)-1-(methylamino)ethyl]-15-oxo-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-13-en-14-yl]-2-methylbut-2-enamide

(E)-N-[(1R,2S,4R,6R,7S,10S,11R,16R)-7,11-dimethyl-6-[(1S)-1-(methylamino)ethyl]-15-oxo-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-13-en-14-yl]-2-methylbut-2-enamide (PubChem CID 11004704) has the molecular formula C27H40N2O3 and a molecular weight of 440.63 g/mol. Its IUPAC name is (E)-N-[(1R,2S,4R,6R,7S,10S,11R,16R)-7,11-dimethyl-6-[(1S)-1-(methylamino)ethyl]-15-oxo-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-13-en-14-yl]-2-methylbut-2-enamide.

Molecular Properties

Compound Name(E)-N-[(1R,2S,4R,6R,7S,10S,11R,16R)-7,11-dimethyl-6-[(1S)-1-(methylamino)ethyl]-15-oxo-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-13-en-14-yl]-2-methylbut-2-enamide
PubChem CID11004704
Molecular FormulaC27H40N2O3
Molecular Weight440.63 g/mol
Exact Mass440.30
IUPAC Name(E)-N-[(1R,2S,4R,6R,7S,10S,11R,16R)-7,11-dimethyl-6-[(1S)-1-(methylamino)ethyl]-15-oxo-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-13-en-14-yl]-2-methylbut-2-enamide
SMILESC/C=C(\C)C(=O)NC1=CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3C[C@H]3O[C@]32[C@H](C)NC)C1=O
InChIInChI=1S/C27H40N2O3/c1-7-15(2)24(31)29-21-11-12-25(4)18-10-13-26(5)20(17(18)8-9-19(25)23(21)30)14-22-27(26,32-22)16(3)28-6/h7,11,16-20,22,28H,8-10,12-14H2,1-6H3,(H,29,31)/b15-7+/t16-,17+,18-,19-,20-,22+,25+,26-,27+/m0/s1
InChIKeyLVAFERHGCLNOLQ-RPOKZLQZSA-N
XLogP4.14
TPSA70.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.63
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (E)-N-[(1R,2S,4R,6R,7S,10S,11R,16R)-7,11-dimethyl-6-[(1S)-1-(methylamino)ethyl]-15-oxo-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-13-en-14-yl]-2-methylbut-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-N-[17-[1-(dimethylamino)ethyl]-10,13-dimethyl-4-oxo-1,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]-2-methylbut-2-enamide
CID 5321129
N-[(5R,8R,9S,10R,13S,14S,16S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-16-hydroxy-10,13-dimethyl-4-oxo-1,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]-3-methylbut-2-enamide
CID 46939341
[(1S,2R,4R,6S,7S,10R,11R,14S)-6-[(1R)-1-acetyloxyethyl]-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-14-yl] acetate
CID 124900063
[(1R,2S,4R,6S,8S,11R,12R,14R,16R,17S)-2,17-dimethyl-5,15-dioxahexacyclo[9.8.0.02,8.04,6.012,17.014,16]nonadecan-16-yl] acetate
CID 11876067
[(2S,4R,6S,8S,14R,16R,17S)-2,17-dimethyl-5,15-dioxahexacyclo[9.8.0.02,8.04,6.012,17.014,16]nonadecan-16-yl] acetate
CID 135639176
1-[(1S,2R,4R,6R,7S,10R,11S,14S,16S)-14-hydroxy-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadecan-6-yl]ethanone
CID 124746654
1-[(1R,2S,4S,6R,7S,10S,11S,14S,16S)-14-hydroxy-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadecan-6-yl]ethanone
CID 99567320
(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-5H-cyclopenta[a]phenanthrene-1,3,4-trione
CID 54349536
(3R)-1-[(5R,8R,9S,10R,13S,14S,16R,17S)-17-[(1S)-1-(dimethylamino)ethyl]-16-hydroxy-10,13-dimethyl-4-oxo-1,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]-3-propan-2-ylazetidin-2-one
CID 100916588
[6-(1-hydroxyethyl)-7-(hydroxymethyl)-11-methyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-14-yl] acetate
CID 3529485
(3R)-1-[(5S,8R,9S,10R,13S,14S,16R,17S)-17-[(1S)-1-(dimethylamino)ethyl]-16-hydroxy-10,13-dimethyl-4-oxo-1,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]-3-propan-2-ylazetidin-2-one
CID 163185780
(E)-N-[(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-methylbut-2-enamide
CID 14734741

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(1R,2S,4R,6R,7S,10S,11R,16R)-7,11-dimethyl-6-[(1S)-1-(methylamino)ethyl]-15-oxo-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-13-en-14-yl]-2-methylbut-2-enamide?
The IUPAC name of (E)-N-[(1R,2S,4R,6R,7S,10S,11R,16R)-7,11-dimethyl-6-[(1S)-1-(methylamino)ethyl]-15-oxo-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-13-en-14-yl]-2-methylbut-2-enamide (CID 11004704) is (E)-N-[(1R,2S,4R,6R,7S,10S,11R,16R)-7,11-dimethyl-6-[(1S)-1-(methylamino)ethyl]-15-oxo-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-13-en-14-yl]-2-methylbut-2-enamide.
What is the SMILES notation for (E)-N-[(1R,2S,4R,6R,7S,10S,11R,16R)-7,11-dimethyl-6-[(1S)-1-(methylamino)ethyl]-15-oxo-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-13-en-14-yl]-2-methylbut-2-enamide?
The canonical SMILES for (E)-N-[(1R,2S,4R,6R,7S,10S,11R,16R)-7,11-dimethyl-6-[(1S)-1-(methylamino)ethyl]-15-oxo-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-13-en-14-yl]-2-methylbut-2-enamide is C/C=C(\C)C(=O)NC1=CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3C[C@H]3O[C@]32[C@H](C)NC)C1=O.
What is the InChIKey of (E)-N-[(1R,2S,4R,6R,7S,10S,11R,16R)-7,11-dimethyl-6-[(1S)-1-(methylamino)ethyl]-15-oxo-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-13-en-14-yl]-2-methylbut-2-enamide?
The InChIKey is LVAFERHGCLNOLQ-RPOKZLQZSA-N. The full InChI is InChI=1S/C27H40N2O3/c1-7-15(2)24(31)29-21-11-12-25(4)18-10-13-26(5)20(17(18)8-9-19(25)23(21)30)14-22-27(26,32-22)16(3)28-6/h7,11,16-20,22,28H,8-10,12-14H2,1-6H3,(H,29,31)/b15-7+/t16-,17+,18-,19-,20-,22+,25+,26-,27+/m0/s1.
What are the key properties of (E)-N-[(1R,2S,4R,6R,7S,10S,11R,16R)-7,11-dimethyl-6-[(1S)-1-(methylamino)ethyl]-15-oxo-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-13-en-14-yl]-2-methylbut-2-enamide?
(E)-N-[(1R,2S,4R,6R,7S,10S,11R,16R)-7,11-dimethyl-6-[(1S)-1-(methylamino)ethyl]-15-oxo-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-13-en-14-yl]-2-methylbut-2-enamide has a molecular weight of 440.63 g/mol, XLogP of 4.14, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(1R,2S,4R,6R,7S,10S,11R,16R)-7,11-dimethyl-6-[(1S)-1-(methylamino)ethyl]-15-oxo-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-13-en-14-yl]-2-methylbut-2-enamide is sourced from PubChem (CID 11004704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).