N-[(3S,10R,13S,17S)-10,13-dimethyl-17-[1-(methylamino)ethyl]-4-oxo-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]-3-methylbut-2-enamide

C27H42N2O2 — CID 54612859

IUPACN-[(3S,10R,13S,17S)-10,13-dimethyl-17-[1-(methylamino)ethyl]-4-oxo-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]-3-methylbut-2-enamide
SMILESCNC(C)[C@H]1CCC2C3CC=C4C(=O)[C@@H](NC(=O)C=C(C)C)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C27H42N2O2/c1-16(2)15-24(30)29-23-12-14-27(5)21-11-13-26(4)19(17(3)28-6)9-10-20(26)18(21)7-8-22(27)25(23)31/h8,15,17-21,23,28H,7,9-14H2,1-6H3,(H,29,30)/t17?,18?,19-,20?,21?,23+,26-,27-/m1/s1
InChIKeyCLUQFEVBBPGSGA-BGHBZWCOSA-N
MW426.65 g/mol
LogP4.80
Rot. Bonds4

About N-[(3S,10R,13S,17S)-10,13-dimethyl-17-[1-(methylamino)ethyl]-4-oxo-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]-3-methylbut-2-enamide

N-[(3S,10R,13S,17S)-10,13-dimethyl-17-[1-(methylamino)ethyl]-4-oxo-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]-3-methylbut-2-enamide (PubChem CID 54612859) has the molecular formula C27H42N2O2 and a molecular weight of 426.65 g/mol. Its IUPAC name is N-[(3S,10R,13S,17S)-10,13-dimethyl-17-[1-(methylamino)ethyl]-4-oxo-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]-3-methylbut-2-enamide.

Molecular Properties

Compound NameN-[(3S,10R,13S,17S)-10,13-dimethyl-17-[1-(methylamino)ethyl]-4-oxo-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]-3-methylbut-2-enamide
PubChem CID54612859
Molecular FormulaC27H42N2O2
Molecular Weight426.65 g/mol
Exact Mass426.32
IUPAC NameN-[(3S,10R,13S,17S)-10,13-dimethyl-17-[1-(methylamino)ethyl]-4-oxo-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]-3-methylbut-2-enamide
SMILESCNC(C)[C@H]1CCC2C3CC=C4C(=O)[C@@H](NC(=O)C=C(C)C)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C27H42N2O2/c1-16(2)15-24(30)29-23-12-14-27(5)21-11-13-26(4)19(17(3)28-6)9-10-20(26)18(21)7-8-22(27)25(23)31/h8,15,17-21,23,28H,7,9-14H2,1-6H3,(H,29,30)/t17?,18?,19-,20?,21?,23+,26-,27-/m1/s1
InChIKeyCLUQFEVBBPGSGA-BGHBZWCOSA-N
XLogP4.80
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.65
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[(3S,10R,13S,17S)-10,13-dimethyl-17-[1-(methylamino)ethyl]-4-oxo-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]-3-methylbut-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,10R,13S,17S)-10,13-dimethyl-17-[1-(methylamino)ethyl]-4-oxo-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]-3-methylbut-2-enamide?
The IUPAC name of N-[(3S,10R,13S,17S)-10,13-dimethyl-17-[1-(methylamino)ethyl]-4-oxo-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]-3-methylbut-2-enamide (CID 54612859) is N-[(3S,10R,13S,17S)-10,13-dimethyl-17-[1-(methylamino)ethyl]-4-oxo-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]-3-methylbut-2-enamide.
What is the SMILES notation for N-[(3S,10R,13S,17S)-10,13-dimethyl-17-[1-(methylamino)ethyl]-4-oxo-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]-3-methylbut-2-enamide?
The canonical SMILES for N-[(3S,10R,13S,17S)-10,13-dimethyl-17-[1-(methylamino)ethyl]-4-oxo-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]-3-methylbut-2-enamide is CNC(C)[C@H]1CCC2C3CC=C4C(=O)[C@@H](NC(=O)C=C(C)C)CC[C@]4(C)C3CC[C@@]21C.
What is the InChIKey of N-[(3S,10R,13S,17S)-10,13-dimethyl-17-[1-(methylamino)ethyl]-4-oxo-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]-3-methylbut-2-enamide?
The InChIKey is CLUQFEVBBPGSGA-BGHBZWCOSA-N. The full InChI is InChI=1S/C27H42N2O2/c1-16(2)15-24(30)29-23-12-14-27(5)21-11-13-26(4)19(17(3)28-6)9-10-20(26)18(21)7-8-22(27)25(23)31/h8,15,17-21,23,28H,7,9-14H2,1-6H3,(H,29,30)/t17?,18?,19-,20?,21?,23+,26-,27-/m1/s1.
What are the key properties of N-[(3S,10R,13S,17S)-10,13-dimethyl-17-[1-(methylamino)ethyl]-4-oxo-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]-3-methylbut-2-enamide?
N-[(3S,10R,13S,17S)-10,13-dimethyl-17-[1-(methylamino)ethyl]-4-oxo-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]-3-methylbut-2-enamide has a molecular weight of 426.65 g/mol, XLogP of 4.80, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,10R,13S,17S)-10,13-dimethyl-17-[1-(methylamino)ethyl]-4-oxo-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]-3-methylbut-2-enamide is sourced from PubChem (CID 54612859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).